(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol

C22H25FO3 — CID 59504421

IUPAC(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol
SMILESCOc1ccc2c(c1)[C@@H]1CCCC[C@@H]1C(c1ccc(OC)c(F)c1)C2O
InChIInChI=1S/C22H25FO3/c1-25-14-8-9-17-18(12-14)15-5-3-4-6-16(15)21(22(17)24)13-7-10-20(26-2)19(23)11-13/h7-12,15-16,21-22,24H,3-6H2,1-2H3/t15-,16+,21?,22?/m1/s1
InChIKeyUCPXSYDOPNOVSR-QHGUSXPKSA-N
MW356.44 g/mol
LogP4.95
Rot. Bonds3

About (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol

(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol (PubChem CID 59504421) has the molecular formula C22H25FO3 and a molecular weight of 356.44 g/mol. Its IUPAC name is (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol.

Molecular Properties

Compound Name(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol
PubChem CID59504421
Molecular FormulaC22H25FO3
Molecular Weight356.44 g/mol
Exact Mass356.18
IUPAC Name(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol
SMILESCOc1ccc2c(c1)[C@@H]1CCCC[C@@H]1C(c1ccc(OC)c(F)c1)C2O
InChIInChI=1S/C22H25FO3/c1-25-14-8-9-17-18(12-14)15-5-3-4-6-16(15)21(22(17)24)13-7-10-20(26-2)19(23)11-13/h7-12,15-16,21-22,24H,3-6H2,1-2H3/t15-,16+,21?,22?/m1/s1
InChIKeyUCPXSYDOPNOVSR-QHGUSXPKSA-N
XLogP4.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol with MolForge

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Related Compounds

[(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol
CID 59504470
trans-(1R,2S)-2-(2,5-dimethoxyphenyl)cyclohexan-1-ol
CID 6994758
(3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol
CID 143278481
methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate
CID 59504378
(4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 59504330
3-(3-fluoro-4-methoxyphenyl)cyclohexan-1-ol
CID 64516764
(3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol
CID 59504338
(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene
CID 59504317
2-(2,4-dimethoxyphenyl)cycloheptan-1-ol
CID 62800812
2-(3-fluoro-4-methoxyphenyl)cyclopentan-1-amine
CID 62795099
2-(3-fluoro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 81009100
[2-(3-fluoro-4-methoxyphenyl)cycloheptyl]methanamine
CID 81009542

Frequently Asked Questions

What is the IUPAC name of (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol?
The IUPAC name of (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol (CID 59504421) is (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol.
What is the SMILES notation for (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol?
The canonical SMILES for (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol is COc1ccc2c(c1)[C@@H]1CCCC[C@@H]1C(c1ccc(OC)c(F)c1)C2O.
What is the InChIKey of (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol?
The InChIKey is UCPXSYDOPNOVSR-QHGUSXPKSA-N. The full InChI is InChI=1S/C22H25FO3/c1-25-14-8-9-17-18(12-14)15-5-3-4-6-16(15)21(22(17)24)13-7-10-20(26-2)19(23)11-13/h7-12,15-16,21-22,24H,3-6H2,1-2H3/t15-,16+,21?,22?/m1/s1.
What are the key properties of (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol?
(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol has a molecular weight of 356.44 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol is sourced from PubChem (CID 59504421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).