methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate

C31H38O5 — CID 70804188

IUPACmethyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C[C@@H](CCCc2ccccc2)[C@H](O)c2cc(CO)c(C)c(CO)c2)cc1
InChIInChI=1S/C31H38O5/c1-22-28(20-32)18-27(19-29(22)21-33)31(35)26(10-6-9-23-7-4-3-5-8-23)17-25-13-11-24(12-14-25)15-16-30(34)36-2/h3-5,7-8,11-14,18-19,26,31-33,35H,6,9-10,15-17,20-21H2,1-2H3/t26-,31+/m1/s1
InChIKeyCYPARJSLDSDSFJ-NEEKEDPPSA-N
MW490.64 g/mol
LogP5.00
Rot. Bonds13

About methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate

methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate (PubChem CID 70804188) has the molecular formula C31H38O5 and a molecular weight of 490.64 g/mol. Its IUPAC name is methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate
PubChem CID70804188
Molecular FormulaC31H38O5
Molecular Weight490.64 g/mol
Exact Mass490.27
IUPAC Namemethyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C[C@@H](CCCc2ccccc2)[C@H](O)c2cc(CO)c(C)c(CO)c2)cc1
InChIInChI=1S/C31H38O5/c1-22-28(20-32)18-27(19-29(22)21-33)31(35)26(10-6-9-23-7-4-3-5-8-23)17-25-13-11-24(12-14-25)15-16-30(34)36-2/h3-5,7-8,11-14,18-19,26,31-33,35H,6,9-10,15-17,20-21H2,1-2H3/t26-,31+/m1/s1
InChIKeyCYPARJSLDSDSFJ-NEEKEDPPSA-N
XLogP5.00
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
CID 66862099
2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid
CID 23138035
methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate
CID 54295592
2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid
CID 66862679
3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid
CID 66861760
methyl 3-[4-[amino(phenyl)methyl]phenyl]propanoate
CID 10635677
methyl 4-methylpentanoate;methyl 3-phenylpropanoate
CID 174923229
2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
CID 23138043
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
methyl 2-[4-[(2R)-1,4-diphenylbutan-2-yl]phenyl]acetate
CID 170179380
2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid
CID 23137961
methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate (CID 70804188) is methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate is COC(=O)CCc1ccc(C[C@@H](CCCc2ccccc2)[C@H](O)c2cc(CO)c(C)c(CO)c2)cc1.
What is the InChIKey of methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate?
The InChIKey is CYPARJSLDSDSFJ-NEEKEDPPSA-N. The full InChI is InChI=1S/C31H38O5/c1-22-28(20-32)18-27(19-29(22)21-33)31(35)26(10-6-9-23-7-4-3-5-8-23)17-25-13-11-24(12-14-25)15-16-30(34)36-2/h3-5,7-8,11-14,18-19,26,31-33,35H,6,9-10,15-17,20-21H2,1-2H3/t26-,31+/m1/s1.
What are the key properties of methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate?
methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate has a molecular weight of 490.64 g/mol, XLogP of 5.00, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate is sourced from PubChem (CID 70804188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).