1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone

C36H38O10 — CID 58282489

IUPAC1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone
SMILESCOc1cc(-c2ccc(CC(=O)c3cc(OC)c(OC)cc3CO)c(CO)c2)ccc1CC(=O)c1cc(CO)c(CO)cc1CO
InChIInChI=1S/C36H38O10/c1-44-34-13-23(6-7-24(34)12-33(43)30-10-27(18-39)26(17-38)9-28(30)19-40)21-4-5-22(25(8-21)16-37)11-32(42)31-15-36(46-3)35(45-2)14-29(31)20-41/h4-10,13-15,37-41H,11-12,16-20H2,1-3H3
InChIKeyFTNSPHUELOOMGH-UHFFFAOYSA-N
MW630.69 g/mol
LogP3.69
Rot. Bonds15

About 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone

1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone (PubChem CID 58282489) has the molecular formula C36H38O10 and a molecular weight of 630.69 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone
PubChem CID58282489
Molecular FormulaC36H38O10
Molecular Weight630.69 g/mol
Exact Mass630.25
IUPAC Name1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone
SMILESCOc1cc(-c2ccc(CC(=O)c3cc(OC)c(OC)cc3CO)c(CO)c2)ccc1CC(=O)c1cc(CO)c(CO)cc1CO
InChIInChI=1S/C36H38O10/c1-44-34-13-23(6-7-24(34)12-33(43)30-10-27(18-39)26(17-38)9-28(30)19-40)21-4-5-22(25(8-21)16-37)11-32(42)31-15-36(46-3)35(45-2)14-29(31)20-41/h4-10,13-15,37-41H,11-12,16-20H2,1-3H3
InChIKeyFTNSPHUELOOMGH-UHFFFAOYSA-N
XLogP3.69
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.69
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone with MolForge

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Related Compounds

[2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate
CID 58282483
1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one
CID 118438431
2-(2-methoxy-4-phenylphenyl)acetic acid
CID 23503476
[4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate
CID 58282495
(2-ethyl-4,5-dimethoxyphenyl)methanol
CID 14094580
[4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate
CID 155326331
2-[4-(hydroxymethyl)-3-methoxyphenyl]pyridine-3-carboxylic acid
CID 57210364
1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
CID 70880614
1-(4,5-dimethoxy-2-methylphenyl)-2-(2-methylphenyl)ethanone
CID 43626555
2-(2-methoxy-4-methylphenyl)-1-(4-methylphenyl)ethanone
CID 58400732
2-phenyl-1-(2,4,5-trimethoxyphenyl)ethanone
CID 15228893
[2-methoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol
CID 172652316

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone (CID 58282489) is 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone is COc1cc(-c2ccc(CC(=O)c3cc(OC)c(OC)cc3CO)c(CO)c2)ccc1CC(=O)c1cc(CO)c(CO)cc1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone?
The InChIKey is FTNSPHUELOOMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O10/c1-44-34-13-23(6-7-24(34)12-33(43)30-10-27(18-39)26(17-38)9-28(30)19-40)21-4-5-22(25(8-21)16-37)11-32(42)31-15-36(46-3)35(45-2)14-29(31)20-41/h4-10,13-15,37-41H,11-12,16-20H2,1-3H3.
What are the key properties of 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone?
1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone has a molecular weight of 630.69 g/mol, XLogP of 3.69, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 58282489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).