[3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate

C62H76O27 — CID 140775027

IUPAC[3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate
SMILESCOc1cc(CO)c(C(=O)OCC(C)(COCC(C)(COCC(C)(COC(=O)c2c(OC)cc(CO)cc2OC)OC(=O)c2c(CO)cc(OC)cc2OC)OC(=O)c2c(CO)cc(OC)cc2OC)OC(=O)c2c(CO)cc(OC)cc2OC)c(CO)c1
InChIInChI=1S/C62H76O27/c1-60(87-57(71)51-38(26-66)17-42(75-5)20-47(51)80-10,29-83-31-61(2,88-58(72)52-39(27-67)18-43(76-6)21-48(52)81-11)33-85-55(69)50-36(24-64)15-41(74-4)16-37(50)25-65)30-84-32-62(3,89-59(73)53-40(28-68)19-44(77-7)22-49(53)82-12)34-86-56(70)54-45(78-8)13-35(23-63)14-46(54)79-9/h13-22,63-68H,23-34H2,1-12H3
InChIKeyDQQMVORCPJTHGY-UHFFFAOYSA-N
MW1253.26 g/mol
LogP4.61
Rot. Bonds35

About [3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate

[3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate (PubChem CID 140775027) has the molecular formula C62H76O27 and a molecular weight of 1253.26 g/mol. Its IUPAC name is [3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate
PubChem CID140775027
Molecular FormulaC62H76O27
Molecular Weight1253.26 g/mol
Exact Mass1252.46
IUPAC Name[3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate
SMILESCOc1cc(CO)c(C(=O)OCC(C)(COCC(C)(COCC(C)(COC(=O)c2c(OC)cc(CO)cc2OC)OC(=O)c2c(CO)cc(OC)cc2OC)OC(=O)c2c(CO)cc(OC)cc2OC)OC(=O)c2c(CO)cc(OC)cc2OC)c(CO)c1
InChIInChI=1S/C62H76O27/c1-60(87-57(71)51-38(26-66)17-42(75-5)20-47(51)80-10,29-83-31-61(2,88-58(72)52-39(27-67)18-43(76-6)21-48(52)81-11)33-85-55(69)50-36(24-64)15-41(74-4)16-37(50)25-65)30-84-32-62(3,89-59(73)53-40(28-68)19-44(77-7)22-49(53)82-12)34-86-56(70)54-45(78-8)13-35(23-63)14-46(54)79-9/h13-22,63-68H,23-34H2,1-12H3
InChIKeyDQQMVORCPJTHGY-UHFFFAOYSA-N
XLogP4.61
TPSA354.41 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds35
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.26
LogP ≤ 54.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate with MolForge

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Related Compounds

bis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium
CID 140870637
ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate
CID 11739633
3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 98033306
ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate
CID 162129376
ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
3-(hydroxymethyl)-5-methoxybenzoic acid
CID 66589238
3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 116915625
4-amino-1-(2,4-dimethoxy-6-methylphenyl)-2,2-dimethylbutan-1-one
CID 116916392
3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79624420
(3-tert-butyl-5-methoxyphenyl)methanol
CID 135139096
methyl 2,4-dimethoxy-6-phenacylbenzoate
CID 10358262
1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one
CID 119085445

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate?
The IUPAC name of [3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate (CID 140775027) is [3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate.
What is the SMILES notation for [3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate?
The canonical SMILES for [3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate is COc1cc(CO)c(C(=O)OCC(C)(COCC(C)(COCC(C)(COC(=O)c2c(OC)cc(CO)cc2OC)OC(=O)c2c(CO)cc(OC)cc2OC)OC(=O)c2c(CO)cc(OC)cc2OC)OC(=O)c2c(CO)cc(OC)cc2OC)c(CO)c1.
What is the InChIKey of [3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate?
The InChIKey is DQQMVORCPJTHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H76O27/c1-60(87-57(71)51-38(26-66)17-42(75-5)20-47(51)80-10,29-83-31-61(2,88-58(72)52-39(27-67)18-43(76-6)21-48(52)81-11)33-85-55(69)50-36(24-64)15-41(74-4)16-37(50)25-65)30-84-32-62(3,89-59(73)53-40(28-68)19-44(77-7)22-49(53)82-12)34-86-56(70)54-45(78-8)13-35(23-63)14-46(54)79-9/h13-22,63-68H,23-34H2,1-12H3.
What are the key properties of [3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate?
[3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate has a molecular weight of 1253.26 g/mol, XLogP of 4.61, 35 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate is sourced from PubChem (CID 140775027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).