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

C18H26O3 — CID 163114943

IUPAC(1S,4aR,4bS,7S,8aS,10aS)-7-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one
SMILESC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=CC(=O)[C@@]32CO2)C1
InChIInChI=1S/C18H26O3/c1-15(20)8-9-16(2)12(10-15)6-7-17(3)13(16)4-5-14(19)18(17)11-21-18/h4-5,12-13,20H,6-11H2,1-3H3/t12-,13+,15-,16-,17-,18-/m0/s1
InChIKeyWMLYONJBMQORAI-PYCKYVDESA-N
MW290.40 g/mol
LogP2.87
Rot. Bonds

About (1S,4aR,4bS,7S,8aS,10aS)-7-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-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one (PubChem CID 163114943) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (1S,4aR,4bS,7S,8aS,10aS)-7-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-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one
PubChem CID163114943
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(1S,4aR,4bS,7S,8aS,10aS)-7-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one
SMILESC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=CC(=O)[C@@]32CO2)C1
InChIInChI=1S/C18H26O3/c1-15(20)8-9-16(2)12(10-15)6-7-17(3)13(16)4-5-14(19)18(17)11-21-18/h4-5,12-13,20H,6-11H2,1-3H3/t12-,13+,15-,16-,17-,18-/m0/s1
InChIKeyWMLYONJBMQORAI-PYCKYVDESA-N
XLogP2.87
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4aR,4bS,7S,8aS,10aS)-7-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-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-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one (CID 163114943) is (1S,4aR,4bS,7S,8aS,10aS)-7-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-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-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one is C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=CC(=O)[C@@]32CO2)C1.
What is the InChIKey of (1S,4aR,4bS,7S,8aS,10aS)-7-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one?
The InChIKey is WMLYONJBMQORAI-PYCKYVDESA-N. The full InChI is InChI=1S/C18H26O3/c1-15(20)8-9-16(2)12(10-15)6-7-17(3)13(16)4-5-14(19)18(17)11-21-18/h4-5,12-13,20H,6-11H2,1-3H3/t12-,13+,15-,16-,17-,18-/m0/s1.
What are the key properties of (1S,4aR,4bS,7S,8aS,10aS)-7-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-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one has a molecular weight of 290.40 g/mol, XLogP of 2.87, 0 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-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one is sourced from PubChem (CID 163114943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).