(3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol

C23H29FO2S — CID 71476210

IUPAC(3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol
SMILESCOc1ccc(F)c(C(C[C@](C)(O)CCC=C(C)C)Sc2ccccc2)c1
InChIInChI=1S/C23H29FO2S/c1-17(2)9-8-14-23(3,25)16-22(27-19-10-6-5-7-11-19)20-15-18(26-4)12-13-21(20)24/h5-7,9-13,15,22,25H,8,14,16H2,1-4H3/t22?,23-/m1/s1
InChIKeyVDSRRBNZRGSKMM-OZAIVSQSSA-N
MW388.55 g/mol
LogP6.56
Rot. Bonds9

About (3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol

(3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol (PubChem CID 71476210) has the molecular formula C23H29FO2S and a molecular weight of 388.55 g/mol. Its IUPAC name is (3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol.

Molecular Properties

Compound Name(3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol
PubChem CID71476210
Molecular FormulaC23H29FO2S
Molecular Weight388.55 g/mol
Exact Mass388.19
IUPAC Name(3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol
SMILESCOc1ccc(F)c(C(C[C@](C)(O)CCC=C(C)C)Sc2ccccc2)c1
InChIInChI=1S/C23H29FO2S/c1-17(2)9-8-14-23(3,25)16-22(27-19-10-6-5-7-11-19)20-15-18(26-4)12-13-21(20)24/h5-7,9-13,15,22,25H,8,14,16H2,1-4H3/t22?,23-/m1/s1
InChIKeyVDSRRBNZRGSKMM-OZAIVSQSSA-N
XLogP6.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol?
The IUPAC name of (3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol (CID 71476210) is (3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol.
What is the SMILES notation for (3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol?
The canonical SMILES for (3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol is COc1ccc(F)c(C(C[C@](C)(O)CCC=C(C)C)Sc2ccccc2)c1.
What is the InChIKey of (3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol?
The InChIKey is VDSRRBNZRGSKMM-OZAIVSQSSA-N. The full InChI is InChI=1S/C23H29FO2S/c1-17(2)9-8-14-23(3,25)16-22(27-19-10-6-5-7-11-19)20-15-18(26-4)12-13-21(20)24/h5-7,9-13,15,22,25H,8,14,16H2,1-4H3/t22?,23-/m1/s1.
What are the key properties of (3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol?
(3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol has a molecular weight of 388.55 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-fluoro-5-methoxyphenyl)-3,7-dimethyl-1-phenylsulfanyloct-6-en-3-ol is sourced from PubChem (CID 71476210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).