(4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one

C20H28O2 — CID 11551189

IUPAC(4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)C(=C)C(=O)C(O)=C[C@H]23)C1
InChIInChI=1S/C20H28O2/c1-6-18(3)9-10-20(5)14(12-18)7-8-19(4)13(2)17(22)15(21)11-16(19)20/h6,11,14,16,21H,1-2,7-10,12H2,3-5H3/t14-,16-,18-,19+,20-/m0/s1
InChIKeyDGDGISHVMVMEBQ-IHXHSXLNSA-N
MW300.44 g/mol
LogP4.98
Rot. Bonds1

About (4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one

(4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one (PubChem CID 11551189) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one.

Molecular Properties

Compound Name(4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one
PubChem CID11551189
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)C(=C)C(=O)C(O)=C[C@H]23)C1
InChIInChI=1S/C20H28O2/c1-6-18(3)9-10-20(5)14(12-18)7-8-19(4)13(2)17(22)15(21)11-16(19)20/h6,11,14,16,21H,1-2,7-10,12H2,3-5H3/t14-,16-,18-,19+,20-/m0/s1
InChIKeyDGDGISHVMVMEBQ-IHXHSXLNSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one?
The IUPAC name of (4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one (CID 11551189) is (4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one.
What is the SMILES notation for (4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one?
The canonical SMILES for (4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one is C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)C(=C)C(=O)C(O)=C[C@H]23)C1.
What is the InChIKey of (4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one?
The InChIKey is DGDGISHVMVMEBQ-IHXHSXLNSA-N. The full InChI is InChI=1S/C20H28O2/c1-6-18(3)9-10-20(5)14(12-18)7-8-19(4)13(2)17(22)15(21)11-16(19)20/h6,11,14,16,21H,1-2,7-10,12H2,3-5H3/t14-,16-,18-,19+,20-/m0/s1.
What are the key properties of (4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one?
(4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one has a molecular weight of 300.44 g/mol, XLogP of 4.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one is sourced from PubChem (CID 11551189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).