(2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one

C20H30O2 — CID 139583670

IUPAC(2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one
SMILESC=C[C@@]1(C)CCC2=C(CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@]23C)C1
InChIInChI=1S/C20H30O2/c1-6-19(4)10-9-14-13(11-19)7-8-16-18(2,3)17(22)15(21)12-20(14,16)5/h6,16-17,22H,1,7-12H2,2-5H3/t16-,17-,19-,20+/m0/s1
InChIKeyKDXMSTXPVWCEJL-QGZVKYPTSA-N
MW302.46 g/mol
LogP4.44
Rot. Bonds1

About (2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one

(2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one (PubChem CID 139583670) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one.

Molecular Properties

Compound Name(2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one
PubChem CID139583670
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one
SMILESC=C[C@@]1(C)CCC2=C(CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@]23C)C1
InChIInChI=1S/C20H30O2/c1-6-19(4)10-9-14-13(11-19)7-8-16-18(2,3)17(22)15(21)12-20(14,16)5/h6,16-17,22H,1,7-12H2,2-5H3/t16-,17-,19-,20+/m0/s1
InChIKeyKDXMSTXPVWCEJL-QGZVKYPTSA-N
XLogP4.44
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 ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one?
The IUPAC name of (2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one (CID 139583670) is (2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one.
What is the SMILES notation for (2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one?
The canonical SMILES for (2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one is C=C[C@@]1(C)CCC2=C(CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@]23C)C1.
What is the InChIKey of (2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one?
The InChIKey is KDXMSTXPVWCEJL-QGZVKYPTSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-19(4)10-9-14-13(11-19)7-8-16-18(2,3)17(22)15(21)12-20(14,16)5/h6,16-17,22H,1,7-12H2,2-5H3/t16-,17-,19-,20+/m0/s1.
What are the key properties of (2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one?
(2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one has a molecular weight of 302.46 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,4,5,6,8,9,10,10a-octahydrophenanthren-3-one is sourced from PubChem (CID 139583670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).