[4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate

C34H34O10 — CID 58282495

IUPAC[4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate
SMILESCOc1cc(CO)c(C(=O)Oc2ccc(-c3c(C)cc(OC(=O)c4cc(CO)c(CO)cc4CO)cc3C)cc2)cc1OC
InChIInChI=1S/C34H34O10/c1-19-9-27(44-33(39)28-12-23(16-36)22(15-35)11-24(28)17-37)10-20(2)32(19)21-5-7-26(8-6-21)43-34(40)29-14-31(42-4)30(41-3)13-25(29)18-38/h5-14,35-38H,15-18H2,1-4H3
InChIKeyMCFSNWGGYHNAHH-UHFFFAOYSA-N
MW602.64 g/mol
LogP4.40
Rot. Bonds11

About [4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate

[4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate (PubChem CID 58282495) has the molecular formula C34H34O10 and a molecular weight of 602.64 g/mol. Its IUPAC name is [4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate
PubChem CID58282495
Molecular FormulaC34H34O10
Molecular Weight602.64 g/mol
Exact Mass602.22
IUPAC Name[4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate
SMILESCOc1cc(CO)c(C(=O)Oc2ccc(-c3c(C)cc(OC(=O)c4cc(CO)c(CO)cc4CO)cc3C)cc2)cc1OC
InChIInChI=1S/C34H34O10/c1-19-9-27(44-33(39)28-12-23(16-36)22(15-35)11-24(28)17-37)10-20(2)32(19)21-5-7-26(8-6-21)43-34(40)29-14-31(42-4)30(41-3)13-25(29)18-38/h5-14,35-38H,15-18H2,1-4H3
InChIKeyMCFSNWGGYHNAHH-UHFFFAOYSA-N
XLogP4.40
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.64
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate 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 [4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate?
The IUPAC name of [4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate (CID 58282495) is [4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate.
What is the SMILES notation for [4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate?
The canonical SMILES for [4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate is COc1cc(CO)c(C(=O)Oc2ccc(-c3c(C)cc(OC(=O)c4cc(CO)c(CO)cc4CO)cc3C)cc2)cc1OC.
What is the InChIKey of [4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate?
The InChIKey is MCFSNWGGYHNAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O10/c1-19-9-27(44-33(39)28-12-23(16-36)22(15-35)11-24(28)17-37)10-20(2)32(19)21-5-7-26(8-6-21)43-34(40)29-14-31(42-4)30(41-3)13-25(29)18-38/h5-14,35-38H,15-18H2,1-4H3.
What are the key properties of [4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate?
[4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate has a molecular weight of 602.64 g/mol, XLogP of 4.40, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate is sourced from PubChem (CID 58282495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).