[3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate

C30H24O12 — CID 101473497

IUPAC[3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(OC(=O)c3ccc(O)c(OC)c3)c(OC(=O)c3ccc(O)c(OC)c3)c2)ccc1O
InChIInChI=1S/C30H24O12/c1-37-24-12-16(4-8-20(24)31)28(34)40-19-7-11-23(41-29(35)17-5-9-21(32)25(13-17)38-2)27(15-19)42-30(36)18-6-10-22(33)26(14-18)39-3/h4-15,31-33H,1-3H3
InChIKeyPFHSIWKYGAQBOB-UHFFFAOYSA-N
MW576.51 g/mol
LogP4.49
Rot. Bonds9

About [3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate

[3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate (PubChem CID 101473497) has the molecular formula C30H24O12 and a molecular weight of 576.51 g/mol. Its IUPAC name is [3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate
PubChem CID101473497
Molecular FormulaC30H24O12
Molecular Weight576.51 g/mol
Exact Mass576.13
IUPAC Name[3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(OC(=O)c3ccc(O)c(OC)c3)c(OC(=O)c3ccc(O)c(OC)c3)c2)ccc1O
InChIInChI=1S/C30H24O12/c1-37-24-12-16(4-8-20(24)31)28(34)40-19-7-11-23(41-29(35)17-5-9-21(32)25(13-17)38-2)27(15-19)42-30(36)18-6-10-22(33)26(14-18)39-3/h4-15,31-33H,1-3H3
InChIKeyPFHSIWKYGAQBOB-UHFFFAOYSA-N
XLogP4.49
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.51
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(2-methoxycarbonylphenyl) 4-hydroxy-3-methoxybenzoate
CID 59397478
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085
[3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate
CID 100952941
[7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate
CID 122419874
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate
CID 122385852
[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate
CID 51536723

Frequently Asked Questions

What is the IUPAC name of [3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate?
The IUPAC name of [3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate (CID 101473497) is [3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for [3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)Oc2ccc(OC(=O)c3ccc(O)c(OC)c3)c(OC(=O)c3ccc(O)c(OC)c3)c2)ccc1O.
What is the InChIKey of [3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate?
The InChIKey is PFHSIWKYGAQBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O12/c1-37-24-12-16(4-8-20(24)31)28(34)40-19-7-11-23(41-29(35)17-5-9-21(32)25(13-17)38-2)27(15-19)42-30(36)18-6-10-22(33)26(14-18)39-3/h4-15,31-33H,1-3H3.
What are the key properties of [3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate?
[3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate has a molecular weight of 576.51 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 101473497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).