(3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one

C20H30O2 — CID 15038456

IUPAC(3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
SMILESC=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)C[C@H](O)C[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H30O2/c1-6-19(4)8-7-15-14(12-19)16(22)9-17-18(2,3)10-13(21)11-20(15,17)5/h6,12-13,15,17,21H,1,7-11H2,2-5H3/t13-,15-,17-,19-,20+/m0/s1
InChIKeyDOYIFPWFLYRUJU-HRSMJWBKSA-N
MW302.46 g/mol
LogP4.29
Rot. Bonds1

About (3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one

(3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (PubChem CID 15038456) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one.

Molecular Properties

Compound Name(3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
PubChem CID15038456
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
SMILESC=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)C[C@H](O)C[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H30O2/c1-6-19(4)8-7-15-14(12-19)16(22)9-17-18(2,3)10-13(21)11-20(15,17)5/h6,12-13,15,17,21H,1,7-11H2,2-5H3/t13-,15-,17-,19-,20+/m0/s1
InChIKeyDOYIFPWFLYRUJU-HRSMJWBKSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The IUPAC name of (3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (CID 15038456) is (3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one.
What is the SMILES notation for (3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The canonical SMILES for (3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one is C=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)C[C@H](O)C[C@]3(C)[C@H]2CC1.
What is the InChIKey of (3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The InChIKey is DOYIFPWFLYRUJU-HRSMJWBKSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-19(4)8-7-15-14(12-19)16(22)9-17-18(2,3)10-13(21)11-20(15,17)5/h6,12-13,15,17,21H,1,7-11H2,2-5H3/t13-,15-,17-,19-,20+/m0/s1.
What are the key properties of (3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
(3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one has a molecular weight of 302.46 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one is sourced from PubChem (CID 15038456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).