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

C20H30O2 — CID 11347196

IUPAC(4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one
SMILESC=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1
InChIInChI=1S/C20H30O2/c1-6-18(4)10-11-20(22)14(13-18)15(21)12-16-17(2,3)8-7-9-19(16,20)5/h6,13,16,22H,1,7-12H2,2-5H3/t16-,18-,19-,20+/m0/s1
InChIKeyRXEQRZFQTQKNLN-FRYIKTPZSA-N
MW302.46 g/mol
LogP4.44
Rot. Bonds1

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

(4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one (PubChem CID 11347196) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one
PubChem CID11347196
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one
SMILESC=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1
InChIInChI=1S/C20H30O2/c1-6-18(4)10-11-20(22)14(13-18)15(21)12-16-17(2,3)8-7-9-19(16,20)5/h6,13,16,22H,1,7-12H2,2-5H3/t16-,18-,19-,20+/m0/s1
InChIKeyRXEQRZFQTQKNLN-FRYIKTPZSA-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 (4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one?
The IUPAC name of (4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one (CID 11347196) is (4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one?
The canonical SMILES for (4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one is C=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1.
What is the InChIKey of (4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one?
The InChIKey is RXEQRZFQTQKNLN-FRYIKTPZSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-18(4)10-11-20(22)14(13-18)15(21)12-16-17(2,3)8-7-9-19(16,20)5/h6,13,16,22H,1,7-12H2,2-5H3/t16-,18-,19-,20+/m0/s1.
What are the key properties of (4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one?
(4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-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 (4aS,4bS,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one is sourced from PubChem (CID 11347196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).