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

C22H23FO2 — CID 59504317

IUPAC(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene
SMILESCOc1ccc2c(c1)[C@@H]1CCCC[C@@H]1C(c1ccc(OC)c(F)c1)=C2
InChIInChI=1S/C22H23FO2/c1-24-16-9-7-14-11-19(15-8-10-22(25-2)21(23)12-15)17-5-3-4-6-18(17)20(14)13-16/h7-13,17-18H,3-6H2,1-2H3/t17-,18+/m0/s1
InChIKeyKFMUANNRZLOVNJ-ZWKOTPCHSA-N
MW338.42 g/mol
LogP5.67
Rot. Bonds3

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

(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene (PubChem CID 59504317) has the molecular formula C22H23FO2 and a molecular weight of 338.42 g/mol. Its IUPAC name is (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene.

Molecular Properties

Compound Name(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene
PubChem CID59504317
Molecular FormulaC22H23FO2
Molecular Weight338.42 g/mol
Exact Mass338.17
IUPAC Name(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene
SMILESCOc1ccc2c(c1)[C@@H]1CCCC[C@@H]1C(c1ccc(OC)c(F)c1)=C2
InChIInChI=1S/C22H23FO2/c1-24-16-9-7-14-11-19(15-8-10-22(25-2)21(23)12-15)17-5-3-4-6-18(17)20(14)13-16/h7-13,17-18H,3-6H2,1-2H3/t17-,18+/m0/s1
InChIKeyKFMUANNRZLOVNJ-ZWKOTPCHSA-N
XLogP5.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.42
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene
CID 66651897
6-methoxy-10-(4-methoxyphenyl)-2,2-dimethyl-3,4,4a,10a-tetrahydro-1H-phenanthrene
CID 66652030
(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol
CID 59504421
trans-(1R,2S)-2-(2,5-dimethoxyphenyl)cyclohexan-1-ol
CID 6994758
2-fluoro-1-methoxy-4-[(6S)-6-methoxycyclohexen-1-yl]benzene
CID 134965036
(4aR,6R,10bR)-6-(2,5-dimethoxyphenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 7357039
6-methoxy-10-(4-methoxyphenyl)-9-methyl-1,2,3,4,4a,10a-hexahydrophenanthrene
CID 66652038
1,2-difluoro-4-(3-fluoro-4-methoxyphenyl)benzene
CID 18930756
2-cyclopentyl-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-amine
CID 65096025
2-(2,4-dimethoxyphenyl)cycloheptan-1-ol
CID 62800812
4-(2,5-dimethoxyphenyl)-2-fluorophenol
CID 53219549
2-fluoro-1-methoxy-4-[4-(4-methoxycyclohexyl)phenyl]benzene
CID 144809360

Frequently Asked Questions

What is the IUPAC name of (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene?
The IUPAC name of (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene (CID 59504317) is (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene.
What is the SMILES notation for (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene?
The canonical SMILES for (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene is COc1ccc2c(c1)[C@@H]1CCCC[C@@H]1C(c1ccc(OC)c(F)c1)=C2.
What is the InChIKey of (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene?
The InChIKey is KFMUANNRZLOVNJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H23FO2/c1-24-16-9-7-14-11-19(15-8-10-22(25-2)21(23)12-15)17-5-3-4-6-18(17)20(14)13-16/h7-13,17-18H,3-6H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene?
(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene has a molecular weight of 338.42 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 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,10a-hexahydrophenanthrene is sourced from PubChem (CID 59504317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).