(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C18H24O2 — CID 11482673

IUPAC(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCOc1ccc2c(c1)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O
InChIInChI=1S/C18H24O2/c1-17(2)8-5-9-18(3)14-10-12(20-4)6-7-13(14)15(19)11-16(17)18/h6-7,10,16H,5,8-9,11H2,1-4H3/t16-,18+/m0/s1
InChIKeyKOIKBRVQCHOUTE-FUHWJXTLSA-N
MW272.39 g/mol
LogP4.37
Rot. Bonds1

About (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 11482673) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID11482673
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCOc1ccc2c(c1)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O
InChIInChI=1S/C18H24O2/c1-17(2)8-5-9-18(3)14-10-12(20-4)6-7-13(14)15(19)11-16(17)18/h6-7,10,16H,5,8-9,11H2,1-4H3/t16-,18+/m0/s1
InChIKeyKOIKBRVQCHOUTE-FUHWJXTLSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one with MolForge

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Related Compounds

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6-Methoxy-2-naphthaldehyde
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C.I. Vat Green 1
CID 31410
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CID 38839
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CID 5702490

Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 11482673) is (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is COc1ccc2c(c1)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O.
What is the InChIKey of (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is KOIKBRVQCHOUTE-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H24O2/c1-17(2)8-5-9-18(3)14-10-12(20-4)6-7-13(14)15(19)11-16(17)18/h6-7,10,16H,5,8-9,11H2,1-4H3/t16-,18+/m0/s1.
What are the key properties of (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 272.39 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 11482673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).