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

C20H30O2 — CID 11587531

IUPAC(4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one
SMILESC=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)CCC(=O)[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H30O2/c1-6-19(4)10-7-14-13(12-19)11-15(21)17-18(2,3)9-8-16(22)20(14,17)5/h6,12,14-15,17,21H,1,7-11H2,2-5H3/t14-,15+,17-,19-,20-/m0/s1
InChIKeyAAKIQAHIRCHPFB-SSGANFLRSA-N
MW302.46 g/mol
LogP4.29
Rot. Bonds1

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

(4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one (PubChem CID 11587531) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one.

Molecular Properties

Compound Name(4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one
PubChem CID11587531
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one
SMILESC=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)CCC(=O)[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H30O2/c1-6-19(4)10-7-14-13(12-19)11-15(21)17-18(2,3)9-8-16(22)20(14,17)5/h6,12,14-15,17,21H,1,7-11H2,2-5H3/t14-,15+,17-,19-,20-/m0/s1
InChIKeyAAKIQAHIRCHPFB-SSGANFLRSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one?
The IUPAC name of (4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one (CID 11587531) is (4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one.
What is the SMILES notation for (4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one?
The canonical SMILES for (4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one is C=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)CCC(=O)[C@]3(C)[C@H]2CC1.
What is the InChIKey of (4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one?
The InChIKey is AAKIQAHIRCHPFB-SSGANFLRSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-19(4)10-7-14-13(12-19)11-15(21)17-18(2,3)9-8-16(22)20(14,17)5/h6,12,14-15,17,21H,1,7-11H2,2-5H3/t14-,15+,17-,19-,20-/m0/s1.
What are the key properties of (4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one?
(4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one has a molecular weight of 302.46 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one is sourced from PubChem (CID 11587531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).