Sucrose Laurate

Synopsis, Chemistry

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Also known as: [(2s,3r,4s,5s,6r)-2-[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate, Beta-d-fructofuranosyl-alpha-d-glucopyranoside, monododecanoate, Unii-05q7cd0e49, 05q7cd0e49, Dtxsid701019401, Einecs 246-873-3

Molecular Formula

C₂₄H₄₄O₁₂

Molecular Weight

524.6 g/mol

InChI Key

GCSPRLPXTPMSTL-IBDNADADSA-N

1 2D Structure

Sucrose Laurate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate

2.1.2 InChI

InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(28)36-24(22(33)20(31)18(29)15(12-25)35-24)23(14-27)21(32)19(30)16(13-26)34-23/h15-16,18-22,25-27,29-33H,2-14H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23+,24+/m1/s1

2.1.3 InChI Key

GCSPRLPXTPMSTL-IBDNADADSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCC(=O)OC1(C(C(C(C(O1)CO)O)O)O)C2(C(C(C(O2)CO)O)O)CO

2.1.5 Isomeric SMILES

CCCCCCCCCCCC(=O)O[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Beta-fructofuranosyl-alpha-d-glucopyranoside Monododecanoate

2. L-1690

3. Sucrose Monododecanoate

4. Sucrose Monolaurate

2.2.2 Depositor-Supplied Synonyms

1. [(2s,3r,4s,5s,6r)-2-[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] Dodecanoate

2. Beta-d-fructofuranosyl-alpha-d-glucopyranoside, Monododecanoate

3. Unii-05q7cd0e49

4. 05q7cd0e49

5. Dtxsid701019401

6. Einecs 246-873-3

7. N-monododecanoate-a-d-glucopyranoside

8. Alpha-d-glucopyranoside, Beta-d-fructofuranosyl, Monododecanoate

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₄₄O₁₂
Molecular Weight	524.6 g/mol
XLogP3	1
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	16
Exact Mass	524.28327683 g/mol
Monoisotopic Mass	524.28327683 g/mol
Topological Polar Surface Area	207 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	665
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1