[(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate

C23H22O4 — CID 101234134

IUPAC[(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate
SMILESCc1ccc([C@H](O)[C@@](O)(OC(=O)c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22O4/c1-16-8-12-18(13-9-16)21(24)23(26,20-14-10-17(2)11-15-20)27-22(25)19-6-4-3-5-7-19/h3-15,21,24,26H,1-2H3/t21-,23-/m0/s1
InChIKeyFTVVSVZIYCENFI-GMAHTHKFSA-N
MW362.43 g/mol
LogP4.04
Rot. Bonds5

About [(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate

[(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate (PubChem CID 101234134) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate.

Molecular Properties

Compound Name[(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate
PubChem CID101234134
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name[(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate
SMILESCc1ccc([C@H](O)[C@@](O)(OC(=O)c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22O4/c1-16-8-12-18(13-9-16)21(24)23(26,20-14-10-17(2)11-15-20)27-22(25)19-6-4-3-5-7-19/h3-15,21,24,26H,1-2H3/t21-,23-/m0/s1
InChIKeyFTVVSVZIYCENFI-GMAHTHKFSA-N
XLogP4.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate 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

(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
2-(4-methylphenyl)-1,2,2-triphenylethanone
CID 122207100
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
(2R)-2-amino-2-(4-methylphenyl)-1,2-diphenylethanone
CID 102359954
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
3,3-difluoro-2-methyl-2-(4-methylphenyl)-1-phenylpropan-1-one
CID 151177230
[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate
CID 158568545
benzoic acid;4-methylbenzoic acid
CID 71272637
2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid
CID 68556881
methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
CID 144741916
[fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate
CID 175302686
(4-methylphenyl)sulfanylmethyl benzoate
CID 90458733

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate?
The IUPAC name of [(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate (CID 101234134) is [(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate.
What is the SMILES notation for [(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate?
The canonical SMILES for [(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate is Cc1ccc([C@H](O)[C@@](O)(OC(=O)c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate?
The InChIKey is FTVVSVZIYCENFI-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H22O4/c1-16-8-12-18(13-9-16)21(24)23(26,20-14-10-17(2)11-15-20)27-22(25)19-6-4-3-5-7-19/h3-15,21,24,26H,1-2H3/t21-,23-/m0/s1.
What are the key properties of [(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate?
[(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate is sourced from PubChem (CID 101234134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).