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

C20H32O2 — CID 14191479

IUPAC(4aR,7R,8aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-9-one
SMILESC=C[C@]1(C)CCC2[C@]3(C)CCCC(C)(C)C3CC(=O)[C@]2(O)C1
InChIInChI=1S/C20H32O2/c1-6-18(4)11-8-14-19(5)10-7-9-17(2,3)15(19)12-16(21)20(14,22)13-18/h6,14-15,22H,1,7-13H2,2-5H3/t14?,15?,18-,19+,20+/m1/s1
InChIKeyLYKJEJVAXSGWAJ-TVCCVRHBSA-N
MW304.47 g/mol
LogP4.52
Rot. Bonds1

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

(4aR,7R,8aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-9-one (PubChem CID 14191479) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (4aR,7R,8aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4aR,7R,8aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-9-one
PubChem CID14191479
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(4aR,7R,8aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-9-one
SMILESC=C[C@]1(C)CCC2[C@]3(C)CCCC(C)(C)C3CC(=O)[C@]2(O)C1
InChIInChI=1S/C20H32O2/c1-6-18(4)11-8-14-19(5)10-7-9-17(2,3)15(19)12-16(21)20(14,22)13-18/h6,14-15,22H,1,7-13H2,2-5H3/t14?,15?,18-,19+,20+/m1/s1
InChIKeyLYKJEJVAXSGWAJ-TVCCVRHBSA-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 (4aR,7R,8aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-9-one?
The IUPAC name of (4aR,7R,8aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-9-one (CID 14191479) is (4aR,7R,8aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4aR,7R,8aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-9-one?
The canonical SMILES for (4aR,7R,8aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-9-one is C=C[C@]1(C)CCC2[C@]3(C)CCCC(C)(C)C3CC(=O)[C@]2(O)C1.
What is the InChIKey of (4aR,7R,8aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-9-one?
The InChIKey is LYKJEJVAXSGWAJ-TVCCVRHBSA-N. The full InChI is InChI=1S/C20H32O2/c1-6-18(4)11-8-14-19(5)10-7-9-17(2,3)15(19)12-16(21)20(14,22)13-18/h6,14-15,22H,1,7-13H2,2-5H3/t14?,15?,18-,19+,20+/m1/s1.
What are the key properties of (4aR,7R,8aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-9-one?
(4aR,7R,8aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-9-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 (4aR,7R,8aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-9-one is sourced from PubChem (CID 14191479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).