(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

C18H24O3 — CID 23643424

IUPAC(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCOc1cc2c(cc1O)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC2
InChIInChI=1S/C18H24O3/c1-17(2)15-6-5-11-9-14(21-4)13(19)10-12(11)18(15,3)8-7-16(17)20/h9-10,15,19H,5-8H2,1-4H3/t15-,18+/m1/s1
InChIKeyXCOMGNFQNSBISU-QAPCUYQASA-N
MW288.39 g/mol
LogP3.61
Rot. Bonds1

About (4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (PubChem CID 23643424) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
PubChem CID23643424
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCOc1cc2c(cc1O)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC2
InChIInChI=1S/C18H24O3/c1-17(2)15-6-5-11-9-14(21-4)13(19)10-12(11)18(15,3)8-7-16(17)20/h9-10,15,19H,5-8H2,1-4H3/t15-,18+/m1/s1
InChIKeyXCOMGNFQNSBISU-QAPCUYQASA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The IUPAC name of (4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (CID 23643424) is (4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is COc1cc2c(cc1O)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC2.
What is the InChIKey of (4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The InChIKey is XCOMGNFQNSBISU-QAPCUYQASA-N. The full InChI is InChI=1S/C18H24O3/c1-17(2)15-6-5-11-9-14(21-4)13(19)10-12(11)18(15,3)8-7-16(17)20/h9-10,15,19H,5-8H2,1-4H3/t15-,18+/m1/s1.
What are the key properties of (4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one has a molecular weight of 288.39 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is sourced from PubChem (CID 23643424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).