1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3E,5R,7S,11S,12R,13S,14S)-1,11,13-trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one

2.1.2 InChI

InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13-,14+,15-,16+,17-,20+/m0/s1

2.1.3 InChI Key

SDBITTRHSROXCY-OKFBFAQVSA-N

2.1.4 Canonical SMILES

CC1CC2(C(C1O)C(C(=C)CCC3C(C3(C)C)C=C(C2=O)C)O)O

2.1.5 Isomeric SMILES

C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Lathyrol

2. 34420-19-4

3. (1r,3e,5r,7s,11s,12r,13s,14s)-1,11,13-trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one

4. C09125

5. N1486

6. Chebi:6386

7. Zinc100899323

8. Q27107188

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₀O₄
Molecular Weight	334.4 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	334.21440943 g/mol
Monoisotopic Mass	334.21440943 g/mol
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	605
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Lathyrol

Lathyrol

ACCESS ALL DATA

CHEMISTRY

Discover Molecule Insights

Filters