(1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one

C20H30O3 — CID 70676028

IUPAC(1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(\C)CC[C@H](O)C(=C)[C@H](O)C[C@@H]12
InChIInChI=1S/C20H30O3/c1-12(2)15-10-19(23)20(5)9-8-13(3)6-7-17(21)14(4)18(22)11-16(15)20/h8,15-18,21-22H,1,4,6-7,9-11H2,2-3,5H3/b13-8+/t15-,16+,17+,18-,20-/m1/s1
InChIKeyVGYSPBFRJLJZMQ-ISIDAEAFSA-N
MW318.46 g/mol
LogP3.57
Rot. Bonds1

About (1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one

(1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one (PubChem CID 70676028) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one.

Molecular Properties

Compound Name(1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one
PubChem CID70676028
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(\C)CC[C@H](O)C(=C)[C@H](O)C[C@@H]12
InChIInChI=1S/C20H30O3/c1-12(2)15-10-19(23)20(5)9-8-13(3)6-7-17(21)14(4)18(22)11-16(15)20/h8,15-18,21-22H,1,4,6-7,9-11H2,2-3,5H3/b13-8+/t15-,16+,17+,18-,20-/m1/s1
InChIKeyVGYSPBFRJLJZMQ-ISIDAEAFSA-N
XLogP3.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one?
The IUPAC name of (1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one (CID 70676028) is (1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one.
What is the SMILES notation for (1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one?
The canonical SMILES for (1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one is C=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(\C)CC[C@H](O)C(=C)[C@H](O)C[C@@H]12.
What is the InChIKey of (1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one?
The InChIKey is VGYSPBFRJLJZMQ-ISIDAEAFSA-N. The full InChI is InChI=1S/C20H30O3/c1-12(2)15-10-19(23)20(5)9-8-13(3)6-7-17(21)14(4)18(22)11-16(15)20/h8,15-18,21-22H,1,4,6-7,9-11H2,2-3,5H3/b13-8+/t15-,16+,17+,18-,20-/m1/s1.
What are the key properties of (1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one?
(1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one has a molecular weight of 318.46 g/mol, XLogP of 3.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one is sourced from PubChem (CID 70676028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).