methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate

C29H32O7 — CID 177152802

IUPACmethoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate
SMILESCOCOC(=O)c1c(C)c(C)cc(C)c1COC(=O)c1c(C)cc(OCc2ccccc2)c(C)c1O
InChIInChI=1S/C29H32O7/c1-17-12-18(2)23(26(20(17)4)29(32)36-16-33-6)15-35-28(31)25-19(3)13-24(21(5)27(25)30)34-14-22-10-8-7-9-11-22/h7-13,30H,14-16H2,1-6H3
InChIKeyYJFZCWPCHBGUAV-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.63
Rot. Bonds9

About methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate

methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate (PubChem CID 177152802) has the molecular formula C29H32O7 and a molecular weight of 492.57 g/mol. Its IUPAC name is methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate.

Molecular Properties

Compound Namemethoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate
PubChem CID177152802
Molecular FormulaC29H32O7
Molecular Weight492.57 g/mol
Exact Mass492.21
IUPAC Namemethoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate
SMILESCOCOC(=O)c1c(C)c(C)cc(C)c1COC(=O)c1c(C)cc(OCc2ccccc2)c(C)c1O
InChIInChI=1S/C29H32O7/c1-17-12-18(2)23(26(20(17)4)29(32)36-16-33-6)15-35-28(31)25-19(3)13-24(21(5)27(25)30)34-14-22-10-8-7-9-11-22/h7-13,30H,14-16H2,1-6H3
InChIKeyYJFZCWPCHBGUAV-UHFFFAOYSA-N
XLogP5.63
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-methoxy-6-methyl-3-phenylmethoxycarbonylbenzoic acid
CID 10860036
methoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate
CID 177190798
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate
CID 10648392
[4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate
CID 177152939
2-hydroxy-3-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 141442254
methoxymethyl 3-(3-methoxyprop-1-en-2-yl)-2,5,6-trimethyl-4-phenylmethoxybenzoate
CID 177152762
5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid
CID 177152971
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
methyl 2-(2-hydroxyethyl)-3-methyl-4,6-bis(phenylmethoxy)benzoate
CID 90870872
methyl 3,5-bis[(3,4-dimethyl-5-phenylmethoxyphenyl)methoxy]-4-[(3,4,5-trimethylphenyl)methoxy]benzoate
CID 90391979

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate?
The IUPAC name of methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate (CID 177152802) is methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate.
What is the SMILES notation for methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate?
The canonical SMILES for methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate is COCOC(=O)c1c(C)c(C)cc(C)c1COC(=O)c1c(C)cc(OCc2ccccc2)c(C)c1O.
What is the InChIKey of methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate?
The InChIKey is YJFZCWPCHBGUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O7/c1-17-12-18(2)23(26(20(17)4)29(32)36-16-33-6)15-35-28(31)25-19(3)13-24(21(5)27(25)30)34-14-22-10-8-7-9-11-22/h7-13,30H,14-16H2,1-6H3.
What are the key properties of methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate?
methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate has a molecular weight of 492.57 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate is sourced from PubChem (CID 177152802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).