(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one

C17H22O2 — CID 58886884

IUPAC(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILESCOc1ccc2c(c1)C1(C)CCC(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C17H22O2/c1-11-14-7-5-12-4-6-13(19-3)10-15(12)17(14,2)9-8-16(11)18/h4,6,10-11,14H,5,7-9H2,1-3H3/t11-,14-,17?/m0/s1
InChIKeyARQWDRJQNVGDTI-UKOIWPHMSA-N
MW258.36 g/mol
LogP3.51
Rot. Bonds1

About (1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one

(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one (PubChem CID 58886884) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one.

Molecular Properties

Compound Name(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
PubChem CID58886884
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILESCOc1ccc2c(c1)C1(C)CCC(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C17H22O2/c1-11-14-7-5-12-4-6-13(19-3)10-15(12)17(14,2)9-8-16(11)18/h4,6,10-11,14H,5,7-9H2,1-3H3/t11-,14-,17?/m0/s1
InChIKeyARQWDRJQNVGDTI-UKOIWPHMSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one with MolForge

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Related Compounds

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Oleoylestrone
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2-(6-Methoxy-2-naphthyl)propionic acid
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Estrone acetate
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Frequently Asked Questions

What is the IUPAC name of (1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The IUPAC name of (1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one (CID 58886884) is (1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one.
What is the SMILES notation for (1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The canonical SMILES for (1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one is COc1ccc2c(c1)C1(C)CCC(=O)[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The InChIKey is ARQWDRJQNVGDTI-UKOIWPHMSA-N. The full InChI is InChI=1S/C17H22O2/c1-11-14-7-5-12-4-6-13(19-3)10-15(12)17(14,2)9-8-16(11)18/h4,6,10-11,14H,5,7-9H2,1-3H3/t11-,14-,17?/m0/s1.
What are the key properties of (1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one has a molecular weight of 258.36 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one is sourced from PubChem (CID 58886884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).