methyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate

C31H36O6S — CID 67944557

IUPACmethyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate
SMILESCOC(=O)COCC(O)C(Sc1cccc(OC)c1)c1cccc(C2CCCC2)c1OCc1ccccc1
InChIInChI=1S/C31H36O6S/c1-34-24-14-8-15-25(18-24)38-31(28(32)20-36-21-29(33)35-2)27-17-9-16-26(23-12-6-7-13-23)30(27)37-19-22-10-4-3-5-11-22/h3-5,8-11,14-18,23,28,31-32H,6-7,12-13,19-21H2,1-2H3
InChIKeyBNBMAUCNLWJTNX-UHFFFAOYSA-N
MW536.69 g/mol
LogP6.32
Rot. Bonds13

About methyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate

methyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate (PubChem CID 67944557) has the molecular formula C31H36O6S and a molecular weight of 536.69 g/mol. Its IUPAC name is methyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate
PubChem CID67944557
Molecular FormulaC31H36O6S
Molecular Weight536.69 g/mol
Exact Mass536.22
IUPAC Namemethyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate
SMILESCOC(=O)COCC(O)C(Sc1cccc(OC)c1)c1cccc(C2CCCC2)c1OCc1ccccc1
InChIInChI=1S/C31H36O6S/c1-34-24-14-8-15-25(18-24)38-31(28(32)20-36-21-29(33)35-2)27-17-9-16-26(23-12-6-7-13-23)30(27)37-19-22-10-4-3-5-11-22/h3-5,8-11,14-18,23,28,31-32H,6-7,12-13,19-21H2,1-2H3
InChIKeyBNBMAUCNLWJTNX-UHFFFAOYSA-N
XLogP6.32
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate 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 methyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate?
The IUPAC name of methyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate (CID 67944557) is methyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate.
What is the SMILES notation for methyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate?
The canonical SMILES for methyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate is COC(=O)COCC(O)C(Sc1cccc(OC)c1)c1cccc(C2CCCC2)c1OCc1ccccc1.
What is the InChIKey of methyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate?
The InChIKey is BNBMAUCNLWJTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O6S/c1-34-24-14-8-15-25(18-24)38-31(28(32)20-36-21-29(33)35-2)27-17-9-16-26(23-12-6-7-13-23)30(27)37-19-22-10-4-3-5-11-22/h3-5,8-11,14-18,23,28,31-32H,6-7,12-13,19-21H2,1-2H3.
What are the key properties of methyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate?
methyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate has a molecular weight of 536.69 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-cyclopentyl-2-phenylmethoxyphenyl)-2-hydroxy-3-(3-methoxyphenyl)sulfanylpropoxy]acetate is sourced from PubChem (CID 67944557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).