[4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate

C27H24O18 — CID 162908466

IUPAC[4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate
SMILESO=CC(COC(=O)c1cc(O)c(O)c(O)c1)(OC(=O)c1cc(O)c(O)c(O)c1)C(O)C(O)COC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C27H24O18/c28-8-27(45-26(42)12-5-17(33)22(38)18(34)6-12,9-44-25(41)11-3-15(31)21(37)16(32)4-11)23(39)19(35)7-43-24(40)10-1-13(29)20(36)14(30)2-10/h1-6,8,19,23,29-39H,7,9H2
InChIKeyXIOBKZGXHBXTMP-UHFFFAOYSA-N
MW636.47 g/mol
LogP-0.43
Rot. Bonds11

About [4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate

[4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate (PubChem CID 162908466) has the molecular formula C27H24O18 and a molecular weight of 636.47 g/mol. Its IUPAC name is [4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate
PubChem CID162908466
Molecular FormulaC27H24O18
Molecular Weight636.47 g/mol
Exact Mass636.10
IUPAC Name[4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate
SMILESO=CC(COC(=O)c1cc(O)c(O)c(O)c1)(OC(=O)c1cc(O)c(O)c(O)c1)C(O)C(O)COC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C27H24O18/c28-8-27(45-26(42)12-5-17(33)22(38)18(34)6-12,9-44-25(41)11-3-15(31)21(37)16(32)4-11)23(39)19(35)7-43-24(40)10-1-13(29)20(36)14(30)2-10/h1-6,8,19,23,29-39H,7,9H2
InChIKeyXIOBKZGXHBXTMP-UHFFFAOYSA-N
XLogP-0.43
TPSA318.50 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.47
LogP ≤ 5-0.43
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate with MolForge

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Related Compounds

[(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate
CID 56590393
[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate
CID 91468933
[2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol
CID 166464395
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
[2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate
CID 163571118
[(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate
CID 173495347
2-phenylpropyl 3,4,5-trihydroxybenzoate
CID 87719767
carbamoyl 3,4,5-trihydroxybenzoate
CID 175186560
[3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate
CID 126547505
propyl 3,4,5-trihydroxybenzoate
CID 4947
[(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 3,4,5-trihydroxybenzoate
CID 101371854

Frequently Asked Questions

What is the IUPAC name of [4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate (CID 162908466) is [4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate is O=CC(COC(=O)c1cc(O)c(O)c(O)c1)(OC(=O)c1cc(O)c(O)c(O)c1)C(O)C(O)COC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate?
The InChIKey is XIOBKZGXHBXTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O18/c28-8-27(45-26(42)12-5-17(33)22(38)18(34)6-12,9-44-25(41)11-3-15(31)21(37)16(32)4-11)23(39)19(35)7-43-24(40)10-1-13(29)20(36)14(30)2-10/h1-6,8,19,23,29-39H,7,9H2.
What are the key properties of [4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate?
[4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate has a molecular weight of 636.47 g/mol, XLogP of -0.43, 11 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162908466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).