(3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one

C20H32O4 — CID 118711025

IUPAC(3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one
SMILESC=C1CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)C[C@@H](O)[C@](C)(O)CC[C@@H]1O
InChIInChI=1S/C20H32O4/c1-12(2)18-14-7-6-13(3)15(21)8-9-20(5,24)17(23)11-19(14,4)10-16(18)22/h14-15,17,21,23-24H,3,6-11H2,1-2,4-5H3/t14-,15+,17-,19+,20-/m1/s1
InChIKeyLIGNIAQJADXQGH-FXRFXEHHSA-N
MW336.47 g/mol
LogP2.91
Rot. Bonds

About (3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one

(3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one (PubChem CID 118711025) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one.

Molecular Properties

Compound Name(3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one
PubChem CID118711025
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one
SMILESC=C1CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)C[C@@H](O)[C@](C)(O)CC[C@@H]1O
InChIInChI=1S/C20H32O4/c1-12(2)18-14-7-6-13(3)15(21)8-9-20(5,24)17(23)11-19(14,4)10-16(18)22/h14-15,17,21,23-24H,3,6-11H2,1-2,4-5H3/t14-,15+,17-,19+,20-/m1/s1
InChIKeyLIGNIAQJADXQGH-FXRFXEHHSA-N
XLogP2.91
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one?
The IUPAC name of (3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one (CID 118711025) is (3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one.
What is the SMILES notation for (3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one?
The canonical SMILES for (3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one is C=C1CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)C[C@@H](O)[C@](C)(O)CC[C@@H]1O.
What is the InChIKey of (3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one?
The InChIKey is LIGNIAQJADXQGH-FXRFXEHHSA-N. The full InChI is InChI=1S/C20H32O4/c1-12(2)18-14-7-6-13(3)15(21)8-9-20(5,24)17(23)11-19(14,4)10-16(18)22/h14-15,17,21,23-24H,3,6-11H2,1-2,4-5H3/t14-,15+,17-,19+,20-/m1/s1.
What are the key properties of (3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one?
(3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one has a molecular weight of 336.47 g/mol, XLogP of 2.91, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,9S,12aS)-5,6,9-trihydroxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-4,5,7,8,9,11,12,12a-octahydro-3H-cyclopenta[11]annulen-2-one is sourced from PubChem (CID 118711025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).