(1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol

C25H34O6S — CID 67914080

IUPAC(1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol
SMILESCCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2O)cc1SC
InChIInChI=1S/C25H34O6S/c1-7-10-31-25-21(29-4)13-16(14-22(25)32-6)18-9-8-17(23(18)26)15-11-19(27-2)24(30-5)20(12-15)28-3/h11-14,17-18,23,26H,7-10H2,1-6H3/t17-,18-,23-/m0/s1
InChIKeyWNGIFMXXHJWSBO-BSRJHKFKSA-N
MW462.61 g/mol
LogP5.25
Rot. Bonds10

About (1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol

(1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol (PubChem CID 67914080) has the molecular formula C25H34O6S and a molecular weight of 462.61 g/mol. Its IUPAC name is (1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol
PubChem CID67914080
Molecular FormulaC25H34O6S
Molecular Weight462.61 g/mol
Exact Mass462.21
IUPAC Name(1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol
SMILESCCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2O)cc1SC
InChIInChI=1S/C25H34O6S/c1-7-10-31-25-21(29-4)13-16(14-22(25)32-6)18-9-8-17(23(18)26)15-11-19(27-2)24(30-5)20(12-15)28-3/h11-14,17-18,23,26H,7-10H2,1-6H3/t17-,18-,23-/m0/s1
InChIKeyWNGIFMXXHJWSBO-BSRJHKFKSA-N
XLogP5.25
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-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 (1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol?
The IUPAC name of (1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol (CID 67914080) is (1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol?
The canonical SMILES for (1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol is CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2O)cc1SC.
What is the InChIKey of (1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol?
The InChIKey is WNGIFMXXHJWSBO-BSRJHKFKSA-N. The full InChI is InChI=1S/C25H34O6S/c1-7-10-31-25-21(29-4)13-16(14-22(25)32-6)18-9-8-17(23(18)26)15-11-19(27-2)24(30-5)20(12-15)28-3/h11-14,17-18,23,26H,7-10H2,1-6H3/t17-,18-,23-/m0/s1.
What are the key properties of (1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol?
(1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol has a molecular weight of 462.61 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol is sourced from PubChem (CID 67914080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).