[(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate

C23H26O6 — CID 162866444

IUPAC[(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate
SMILESCc1ccc([C@@](O)(COC(=O)C=Cc2ccccc2)COC(=O)C(C)C)c(O)c1
InChIInChI=1S/C23H26O6/c1-16(2)22(26)29-15-23(27,19-11-9-17(3)13-20(19)24)14-28-21(25)12-10-18-7-5-4-6-8-18/h4-13,16,24,27H,14-15H2,1-3H3/t23-/m1/s1
InChIKeyPSYOOPKAFUXOPK-HSZRJFAPSA-N
MW398.46 g/mol
LogP3.34
Rot. Bonds8

About [(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate

[(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate (PubChem CID 162866444) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate
PubChem CID162866444
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name[(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate
SMILESCc1ccc([C@@](O)(COC(=O)C=Cc2ccccc2)COC(=O)C(C)C)c(O)c1
InChIInChI=1S/C23H26O6/c1-16(2)22(26)29-15-23(27,19-11-9-17(3)13-20(19)24)14-28-21(25)12-10-18-7-5-4-6-8-18/h4-13,16,24,27H,14-15H2,1-3H3/t23-/m1/s1
InChIKeyPSYOOPKAFUXOPK-HSZRJFAPSA-N
XLogP3.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate 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)-2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl] 2-methylpropanoate
CID 162879013
ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate
CID 86725225
[5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate
CID 163187160
N-(2-hydroxy-4-methylphenyl)-3-phenylprop-2-enamide
CID 4248844
(2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate
CID 4940161
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
2-(4-hydroxy-3-methylphenyl)ethyl (Z)-3-phenylprop-2-enoate
CID 165006275
2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 58652576
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509224
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860744
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate?
The IUPAC name of [(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate (CID 162866444) is [(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate.
What is the SMILES notation for [(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate?
The canonical SMILES for [(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate is Cc1ccc([C@@](O)(COC(=O)C=Cc2ccccc2)COC(=O)C(C)C)c(O)c1.
What is the InChIKey of [(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate?
The InChIKey is PSYOOPKAFUXOPK-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26O6/c1-16(2)22(26)29-15-23(27,19-11-9-17(3)13-20(19)24)14-28-21(25)12-10-18-7-5-4-6-8-18/h4-13,16,24,27H,14-15H2,1-3H3/t23-/m1/s1.
What are the key properties of [(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate?
[(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate has a molecular weight of 398.46 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-phenylprop-2-enoyloxy)propyl] 2-methylpropanoate is sourced from PubChem (CID 162866444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).