(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one

C20H28O3 — CID 11522574

IUPAC(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=C(O)C(=O)[C@@]32CO2)C1
InChIInChI=1S/C20H28O3/c1-5-17(2)8-9-18(3)13(11-17)6-7-19(4)15(18)10-14(21)16(22)20(19)12-23-20/h5,10,13,15,21H,1,6-9,11-12H2,2-4H3/t13-,15+,17-,18-,19-,20-/m0/s1
InChIKeyXJFGTYYCVFPPMQ-JXCDLVPQSA-N
MW316.44 g/mol
LogP4.20
Rot. Bonds1

About (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one

(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one (PubChem CID 11522574) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one.

Molecular Properties

Compound Name(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one
PubChem CID11522574
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=C(O)C(=O)[C@@]32CO2)C1
InChIInChI=1S/C20H28O3/c1-5-17(2)8-9-18(3)13(11-17)6-7-19(4)15(18)10-14(21)16(22)20(19)12-23-20/h5,10,13,15,21H,1,6-9,11-12H2,2-4H3/t13-,15+,17-,18-,19-,20-/m0/s1
InChIKeyXJFGTYYCVFPPMQ-JXCDLVPQSA-N
XLogP4.20
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one?
The IUPAC name of (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one (CID 11522574) is (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one.
What is the SMILES notation for (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one?
The canonical SMILES for (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one is C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=C(O)C(=O)[C@@]32CO2)C1.
What is the InChIKey of (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one?
The InChIKey is XJFGTYYCVFPPMQ-JXCDLVPQSA-N. The full InChI is InChI=1S/C20H28O3/c1-5-17(2)8-9-18(3)13(11-17)6-7-19(4)15(18)10-14(21)16(22)20(19)12-23-20/h5,10,13,15,21H,1,6-9,11-12H2,2-4H3/t13-,15+,17-,18-,19-,20-/m0/s1.
What are the key properties of (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one?
(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one has a molecular weight of 316.44 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one is sourced from PubChem (CID 11522574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).