[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C33H28O18 — CID 131750890

IUPAC[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESO=C(OCC1OC(c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C33H28O18/c34-14-3-1-11(2-4-14)24(41)22-15(35)9-16(36)23(28(22)45)30-31(51-33(48)13-7-19(39)26(43)20(40)8-13)29(46)27(44)21(50-30)10-49-32(47)12-5-17(37)25(42)18(38)6-12/h1-9,21,27,29-31,34-40,42-46H,10H2
InChIKeyKSLXEOVMWLSIDW-UHFFFAOYSA-N
MW712.57 g/mol
LogP1.22
Rot. Bonds8

About [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 131750890) has the molecular formula C33H28O18 and a molecular weight of 712.57 g/mol. Its IUPAC name is [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID131750890
Molecular FormulaC33H28O18
Molecular Weight712.57 g/mol
Exact Mass712.13
IUPAC Name[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESO=C(OCC1OC(c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C33H28O18/c34-14-3-1-11(2-4-14)24(41)22-15(35)9-16(36)23(28(22)45)30-31(51-33(48)13-7-19(39)26(43)20(40)8-13)29(46)27(44)21(50-30)10-49-32(47)12-5-17(37)25(42)18(38)6-12/h1-9,21,27,29-31,34-40,42-46H,10H2
InChIKeyKSLXEOVMWLSIDW-UHFFFAOYSA-N
XLogP1.22
TPSA321.66 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.57
LogP ≤ 51.22
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The IUPAC name of [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 131750890) is [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is O=C(OCC1OC(c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The InChIKey is KSLXEOVMWLSIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O18/c34-14-3-1-11(2-4-14)24(41)22-15(35)9-16(36)23(28(22)45)30-31(51-33(48)13-7-19(39)26(43)20(40)8-13)29(46)27(44)21(50-30)10-49-32(47)12-5-17(37)25(42)18(38)6-12/h1-9,21,27,29-31,34-40,42-46H,10H2.
What are the key properties of [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 712.57 g/mol, XLogP of 1.22, 8 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 131750890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).