CAS 1234990-04-5

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Also known as: 1234990-04-5, Schembl5465347, Act05297, Amy14334, Zinc48056554, Akos015920488

Molecular Formula

C₁₁H₁₆O₇

Molecular Weight

260.24 g/mol

InChI Key

JTPRLNHAKSDJJX-DADVEIPYSA-N

1 2D Structure

CAS 1234990-04-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S,5R)-4-acetyl-4,5-dihydroxy-5-[(1R)-1-hydroxyethyl]heptane-2,3,6-trione

2.1.2 InChI

InChI=1S/C11H16O7/c1-5(12)9(16)11(18,8(4)15)10(17,6(2)13)7(3)14/h6,13,17-18H,1-4H3/t6-,10+,11+/m1/s1

2.1.3 InChI Key

JTPRLNHAKSDJJX-DADVEIPYSA-N

2.1.4 Canonical SMILES

CC(C(C(=O)C)(C(C(=O)C)(C(=O)C(=O)C)O)O)O

2.1.5 Isomeric SMILES

C[C@H]([C@](C(=O)C)([C@](C(=O)C)(C(=O)C(=O)C)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1234990-04-5

2. Schembl5465347

3. Act05297

4. Amy14334

5. Zinc48056554

6. Akos015920488

7. Ds-1559

2.3 Create Date

2011-06-21

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₆O₇
Molecular Weight	260.24 g/mol
XLogP3	-2.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	260.08960285 g/mol
Monoisotopic Mass	260.08960285 g/mol
Topological Polar Surface Area	129 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	414
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1