[2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate

C43H40O15 — CID 58282530

IUPAC[2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate
SMILESCOc1cc(OC)c(C(=O)Oc2ccc(C(=O)Cc3ccc(OC(=O)c4ccc(OC(=O)c5cc(CO)c(CO)cc5CO)c(CO)c4)cc3)cc2OC)cc1OC
InChIInChI=1S/C43H40O15/c1-52-37-19-40(55-4)39(54-3)18-33(37)43(51)58-36-12-7-25(17-38(36)53-2)34(48)13-24-5-9-31(10-6-24)56-41(49)26-8-11-35(30(14-26)23-47)57-42(50)32-16-28(21-45)27(20-44)15-29(32)22-46/h5-12,14-19,44-47H,13,20-23H2,1-4H3
InChIKeyDUPHDYWRYFGFRI-UHFFFAOYSA-N
MW796.78 g/mol
LogP4.77
Rot. Bonds17

About [2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate

[2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate (PubChem CID 58282530) has the molecular formula C43H40O15 and a molecular weight of 796.78 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate
PubChem CID58282530
Molecular FormulaC43H40O15
Molecular Weight796.78 g/mol
Exact Mass796.24
IUPAC Name[2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate
SMILESCOc1cc(OC)c(C(=O)Oc2ccc(C(=O)Cc3ccc(OC(=O)c4ccc(OC(=O)c5cc(CO)c(CO)cc5CO)c(CO)c4)cc3)cc2OC)cc1OC
InChIInChI=1S/C43H40O15/c1-52-37-19-40(55-4)39(54-3)18-33(37)43(51)58-36-12-7-25(17-38(36)53-2)34(48)13-24-5-9-31(10-6-24)56-41(49)26-8-11-35(30(14-26)23-47)57-42(50)32-16-28(21-45)27(20-44)15-29(32)22-46/h5-12,14-19,44-47H,13,20-23H2,1-4H3
InChIKeyDUPHDYWRYFGFRI-UHFFFAOYSA-N
XLogP4.77
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.78
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate?
The IUPAC name of [2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate (CID 58282530) is [2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate.
What is the SMILES notation for [2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate?
The canonical SMILES for [2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate is COc1cc(OC)c(C(=O)Oc2ccc(C(=O)Cc3ccc(OC(=O)c4ccc(OC(=O)c5cc(CO)c(CO)cc5CO)c(CO)c4)cc3)cc2OC)cc1OC.
What is the InChIKey of [2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate?
The InChIKey is DUPHDYWRYFGFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40O15/c1-52-37-19-40(55-4)39(54-3)18-33(37)43(51)58-36-12-7-25(17-38(36)53-2)34(48)13-24-5-9-31(10-6-24)56-41(49)26-8-11-35(30(14-26)23-47)57-42(50)32-16-28(21-45)27(20-44)15-29(32)22-46/h5-12,14-19,44-47H,13,20-23H2,1-4H3.
What are the key properties of [2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate?
[2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate has a molecular weight of 796.78 g/mol, XLogP of 4.77, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate is sourced from PubChem (CID 58282530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).