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

C20H30O3 — CID 11645408

IUPAC(3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-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@H](O)[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H30O3/c1-6-19(4)8-7-13-12(10-19)14(21)9-16-18(2,3)11-15(22)17(23)20(13,16)5/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16-,17-,19-,20+/m0/s1
InChIKeyZVJVFQCJNCHKKA-KEPBYGSZSA-N
MW318.46 g/mol
LogP3.26
Rot. Bonds1

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

(3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (PubChem CID 11645408) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one.

Molecular Properties

Compound Name(3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
PubChem CID11645408
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-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@H](O)[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H30O3/c1-6-19(4)8-7-13-12(10-19)14(21)9-16-18(2,3)11-15(22)17(23)20(13,16)5/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16-,17-,19-,20+/m0/s1
InChIKeyZVJVFQCJNCHKKA-KEPBYGSZSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
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 (3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The IUPAC name of (3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (CID 11645408) is (3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one.
What is the SMILES notation for (3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The canonical SMILES for (3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-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@H](O)[C@]3(C)[C@H]2CC1.
What is the InChIKey of (3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The InChIKey is ZVJVFQCJNCHKKA-KEPBYGSZSA-N. The full InChI is InChI=1S/C20H30O3/c1-6-19(4)8-7-13-12(10-19)14(21)9-16-18(2,3)11-15(22)17(23)20(13,16)5/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16-,17-,19-,20+/m0/s1.
What are the key properties of (3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
(3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one has a molecular weight of 318.46 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one is sourced from PubChem (CID 11645408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).