[(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate

C21H22O14 — CID 173495347

IUPAC[(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate
SMILESCOC(COC(=O)c1cc(O)c(O)c(O)c1)C(O)/C(O)=C(/O)COC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C21H22O14/c1-33-15(7-35-21(32)9-4-12(24)17(28)13(25)5-9)19(30)18(29)14(26)6-34-20(31)8-2-10(22)16(27)11(23)3-8/h2-5,15,19,22-30H,6-7H2,1H3/b18-14-
InChIKeyQVXRGSCPGXGTTR-JXAWBTAJSA-N
MW498.39 g/mol
LogP0.64
Rot. Bonds9

About [(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate

[(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate (PubChem CID 173495347) has the molecular formula C21H22O14 and a molecular weight of 498.39 g/mol. Its IUPAC name is [(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate
PubChem CID173495347
Molecular FormulaC21H22O14
Molecular Weight498.39 g/mol
Exact Mass498.10
IUPAC Name[(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate
SMILESCOC(COC(=O)c1cc(O)c(O)c(O)c1)C(O)/C(O)=C(/O)COC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C21H22O14/c1-33-15(7-35-21(32)9-4-12(24)17(28)13(25)5-9)19(30)18(29)14(26)6-34-20(31)8-2-10(22)16(27)11(23)3-8/h2-5,15,19,22-30H,6-7H2,1H3/b18-14-
InChIKeyQVXRGSCPGXGTTR-JXAWBTAJSA-N
XLogP0.64
TPSA243.90 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.39
LogP ≤ 50.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate
CID 91468933
2-phenylpropyl 3,4,5-trihydroxybenzoate
CID 87719767
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23763939
propyl 3,4,5-trihydroxybenzoate
CID 4947
[2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate
CID 163809013
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one)
CID 165086770
1-hydroxypropyl 3,4,5-trihydroxybenzoate
CID 175011661
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol
CID 126649487
[4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate
CID 162908466

Frequently Asked Questions

What is the IUPAC name of [(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate (CID 173495347) is [(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate is COC(COC(=O)c1cc(O)c(O)c(O)c1)C(O)/C(O)=C(/O)COC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate?
The InChIKey is QVXRGSCPGXGTTR-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H22O14/c1-33-15(7-35-21(32)9-4-12(24)17(28)13(25)5-9)19(30)18(29)14(26)6-34-20(31)8-2-10(22)16(27)11(23)3-8/h2-5,15,19,22-30H,6-7H2,1H3/b18-14-.
What are the key properties of [(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate?
[(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate has a molecular weight of 498.39 g/mol, XLogP of 0.64, 9 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 173495347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).