(3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol

C28H37FO2S — CID 102344995

IUPAC(3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol
SMILESCOc1ccc(F)c(C(C[C@](C)(O)CC/C=C(\C)CCC=C(C)C)Sc2ccccc2)c1
InChIInChI=1S/C28H37FO2S/c1-21(2)11-9-12-22(3)13-10-18-28(4,30)20-27(32-24-14-7-6-8-15-24)25-19-23(31-5)16-17-26(25)29/h6-8,11,13-17,19,27,30H,9-10,12,18,20H2,1-5H3/b22-13+/t27?,28-/m1/s1
InChIKeyZLQKTCYKDCECOO-FJRPRSMKSA-N
MW456.67 g/mol
LogP8.28
Rot. Bonds12

About (3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol

(3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol (PubChem CID 102344995) has the molecular formula C28H37FO2S and a molecular weight of 456.67 g/mol. Its IUPAC name is (3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol.

Molecular Properties

Compound Name(3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol
PubChem CID102344995
Molecular FormulaC28H37FO2S
Molecular Weight456.67 g/mol
Exact Mass456.25
IUPAC Name(3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol
SMILESCOc1ccc(F)c(C(C[C@](C)(O)CC/C=C(\C)CCC=C(C)C)Sc2ccccc2)c1
InChIInChI=1S/C28H37FO2S/c1-21(2)11-9-12-22(3)13-10-18-28(4,30)20-27(32-24-14-7-6-8-15-24)25-19-23(31-5)16-17-26(25)29/h6-8,11,13-17,19,27,30H,9-10,12,18,20H2,1-5H3/b22-13+/t27?,28-/m1/s1
InChIKeyZLQKTCYKDCECOO-FJRPRSMKSA-N
XLogP8.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol?
The IUPAC name of (3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol (CID 102344995) is (3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol.
What is the SMILES notation for (3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol?
The canonical SMILES for (3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol is COc1ccc(F)c(C(C[C@](C)(O)CC/C=C(\C)CCC=C(C)C)Sc2ccccc2)c1.
What is the InChIKey of (3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol?
The InChIKey is ZLQKTCYKDCECOO-FJRPRSMKSA-N. The full InChI is InChI=1S/C28H37FO2S/c1-21(2)11-9-12-22(3)13-10-18-28(4,30)20-27(32-24-14-7-6-8-15-24)25-19-23(31-5)16-17-26(25)29/h6-8,11,13-17,19,27,30H,9-10,12,18,20H2,1-5H3/b22-13+/t27?,28-/m1/s1.
What are the key properties of (3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol?
(3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol has a molecular weight of 456.67 g/mol, XLogP of 8.28, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6E)-1-(2-fluoro-5-methoxyphenyl)-3,7,11-trimethyl-1-phenylsulfanyldodeca-6,10-dien-3-ol is sourced from PubChem (CID 102344995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).