[2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate

C26H37O11P — CID 69203582

IUPAC[2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate
SMILESCOc1cccc(OC)c1C(=O)C(OP(=O)(O)O)(C(=O)c1c(OC)cccc1OC)C(C)CC(C)(C)C.O
InChIInChI=1S/C26H35O10P.H2O/c1-16(15-25(2,3)4)26(36-37(29,30)31,23(27)21-17(32-5)11-9-12-18(21)33-6)24(28)22-19(34-7)13-10-14-20(22)35-8;/h9-14,16H,15H2,1-8H3,(H2,29,30,31);1H2
InChIKeyRPDVIHCXSOTMTL-UHFFFAOYSA-N
MW556.55 g/mol
LogP3.88
Rot. Bonds12

About [2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate

[2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate (PubChem CID 69203582) has the molecular formula C26H37O11P and a molecular weight of 556.55 g/mol. Its IUPAC name is [2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate.

Molecular Properties

Compound Name[2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate
PubChem CID69203582
Molecular FormulaC26H37O11P
Molecular Weight556.55 g/mol
Exact Mass556.21
IUPAC Name[2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate
SMILESCOc1cccc(OC)c1C(=O)C(OP(=O)(O)O)(C(=O)c1c(OC)cccc1OC)C(C)CC(C)(C)C.O
InChIInChI=1S/C26H35O10P.H2O/c1-16(15-25(2,3)4)26(36-37(29,30)31,23(27)21-17(32-5)11-9-12-18(21)33-6)24(28)22-19(34-7)13-10-14-20(22)35-8;/h9-14,16H,15H2,1-8H3,(H2,29,30,31);1H2
InChIKeyRPDVIHCXSOTMTL-UHFFFAOYSA-N
XLogP3.88
TPSA169.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate 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

[(2,6-dimethoxybenzoyl)-[(2S)-2,4,4-trimethylpentyl]phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 26967458
[(2-methoxy-6-methylbenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2-methoxy-6-methylphenyl)methanone
CID 164973475
[[2,6-bis(methylperoxy)benzoyl]-(2,4,4-trimethylpentyl)phosphoryl]-[2,6-bis(methylperoxy)phenyl]methanone
CID 141389570
(2,6-dimethoxybenzoyl) 2,6-dimethoxybenzoate;2,4,4-trimethylpentylphosphane
CID 146450949
propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate
CID 22183569
2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium
CID 160617997
1-(2,6-dimethoxyphenyl)-2-(dimethylamino)-2-methylpropan-1-one
CID 116810027
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067
N-(2-hydroxypropyl)-2,6-dimethoxybenzamide
CID 43501194
lithium;(2,6-dimethoxyphenyl)-(2-methylpropylphosphanyl)methanone;hydride
CID 174399349
2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 116811573
(2,6-dimethoxybenzoyl)-(2-methylpropyl)-oxophosphanium
CID 141294397

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate?
The IUPAC name of [2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate (CID 69203582) is [2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate.
What is the SMILES notation for [2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate?
The canonical SMILES for [2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate is COc1cccc(OC)c1C(=O)C(OP(=O)(O)O)(C(=O)c1c(OC)cccc1OC)C(C)CC(C)(C)C.O.
What is the InChIKey of [2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate?
The InChIKey is RPDVIHCXSOTMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O10P.H2O/c1-16(15-25(2,3)4)26(36-37(29,30)31,23(27)21-17(32-5)11-9-12-18(21)33-6)24(28)22-19(34-7)13-10-14-20(22)35-8;/h9-14,16H,15H2,1-8H3,(H2,29,30,31);1H2.
What are the key properties of [2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate?
[2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate has a molecular weight of 556.55 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate is sourced from PubChem (CID 69203582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).