(4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one

C20H32O2 — CID 46887197

IUPAC(4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one
SMILESC=C[C@@]1(C)CC[C@H]2[C@@](O)(CC[C@H]3C(C)(C)C(=O)CC[C@@]32C)C1
InChIInChI=1S/C20H32O2/c1-6-18(4)10-7-15-19(5)11-9-16(21)17(2,3)14(19)8-12-20(15,22)13-18/h6,14-15,22H,1,7-13H2,2-5H3/t14-,15+,18-,19-,20+/m0/s1
InChIKeyQFWORCWEUCFUNT-SBCNTATESA-N
MW304.47 g/mol
LogP4.52
Rot. Bonds1

About (4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one

(4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one (PubChem CID 46887197) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one
PubChem CID46887197
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one
SMILESC=C[C@@]1(C)CC[C@H]2[C@@](O)(CC[C@H]3C(C)(C)C(=O)CC[C@@]32C)C1
InChIInChI=1S/C20H32O2/c1-6-18(4)10-7-15-19(5)11-9-16(21)17(2,3)14(19)8-12-20(15,22)13-18/h6,14-15,22H,1,7-13H2,2-5H3/t14-,15+,18-,19-,20+/m0/s1
InChIKeyQFWORCWEUCFUNT-SBCNTATESA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one?
The IUPAC name of (4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one (CID 46887197) is (4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one is C=C[C@@]1(C)CC[C@H]2[C@@](O)(CC[C@H]3C(C)(C)C(=O)CC[C@@]32C)C1.
What is the InChIKey of (4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one?
The InChIKey is QFWORCWEUCFUNT-SBCNTATESA-N. The full InChI is InChI=1S/C20H32O2/c1-6-18(4)10-7-15-19(5)11-9-16(21)17(2,3)14(19)8-12-20(15,22)13-18/h6,14-15,22H,1,7-13H2,2-5H3/t14-,15+,18-,19-,20+/m0/s1.
What are the key properties of (4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one?
(4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one has a molecular weight of 304.47 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one is sourced from PubChem (CID 46887197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).