(1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one

C20H30O3 — CID 3008606

IUPAC(1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
SMILESC=C[C@@]1(C)C=C2CC[C@@H]3[C@@](C)(CCC(=O)[C@@]3(C)CO)[C@H]2C[C@H]1O
InChIInChI=1S/C20H30O3/c1-5-18(2)11-13-6-7-15-19(3,14(13)10-17(18)23)9-8-16(22)20(15,4)12-21/h5,11,14-15,17,21,23H,1,6-10,12H2,2-4H3/t14-,15+,17+,18-,19-,20-/m0/s1
InChIKeyJIBFELDYWDCIJI-GJRGARDJSA-N
MW318.46 g/mol
LogP3.26
Rot. Bonds2

About (1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one

(1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one (PubChem CID 3008606) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one.

Molecular Properties

Compound Name(1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
PubChem CID3008606
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
SMILESC=C[C@@]1(C)C=C2CC[C@@H]3[C@@](C)(CCC(=O)[C@@]3(C)CO)[C@H]2C[C@H]1O
InChIInChI=1S/C20H30O3/c1-5-18(2)11-13-6-7-15-19(3,14(13)10-17(18)23)9-8-16(22)20(15,4)12-21/h5,11,14-15,17,21,23H,1,6-10,12H2,2-4H3/t14-,15+,17+,18-,19-,20-/m0/s1
InChIKeyJIBFELDYWDCIJI-GJRGARDJSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one?
The IUPAC name of (1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one (CID 3008606) is (1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one.
What is the SMILES notation for (1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one?
The canonical SMILES for (1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one is C=C[C@@]1(C)C=C2CC[C@@H]3[C@@](C)(CCC(=O)[C@@]3(C)CO)[C@H]2C[C@H]1O.
What is the InChIKey of (1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one?
The InChIKey is JIBFELDYWDCIJI-GJRGARDJSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-18(2)11-13-6-7-15-19(3,14(13)10-17(18)23)9-8-16(22)20(15,4)12-21/h5,11,14-15,17,21,23H,1,6-10,12H2,2-4H3/t14-,15+,17+,18-,19-,20-/m0/s1.
What are the key properties of (1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one?
(1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one has a molecular weight of 318.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one is sourced from PubChem (CID 3008606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).