(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal

C13H16O10 — CID 90219985

IUPAC(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal
SMILESO=C[C@H](O)[C@@H](O)[C@@](O)(C(=O)c1cc(O)c(O)c(O)c1)[C@H](O)CO
InChIInChI=1S/C13H16O10/c14-3-8(18)12(22)13(23,9(19)4-15)11(21)5-1-6(16)10(20)7(17)2-5/h1-3,8-9,12,15-20,22-23H,4H2/t8-,9+,12+,13-/m0/s1
InChIKeyQFHNNBLCDKKBMV-ZFWZSOMGSA-N
MW332.26 g/mol
LogP-3.01
Rot. Bonds7

About (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal

(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal (PubChem CID 90219985) has the molecular formula C13H16O10 and a molecular weight of 332.26 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal
PubChem CID90219985
Molecular FormulaC13H16O10
Molecular Weight332.26 g/mol
Exact Mass332.07
IUPAC Name(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal
SMILESO=C[C@H](O)[C@@H](O)[C@@](O)(C(=O)c1cc(O)c(O)c(O)c1)[C@H](O)CO
InChIInChI=1S/C13H16O10/c14-3-8(18)12(22)13(23,9(19)4-15)11(21)5-1-6(16)10(20)7(17)2-5/h1-3,8-9,12,15-20,22-23H,4H2/t8-,9+,12+,13-/m0/s1
InChIKeyQFHNNBLCDKKBMV-ZFWZSOMGSA-N
XLogP-3.01
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.26
LogP ≤ 5-3.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal?
The IUPAC name of (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal (CID 90219985) is (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal.
What is the SMILES notation for (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal?
The canonical SMILES for (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal is O=C[C@H](O)[C@@H](O)[C@@](O)(C(=O)c1cc(O)c(O)c(O)c1)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal?
The InChIKey is QFHNNBLCDKKBMV-ZFWZSOMGSA-N. The full InChI is InChI=1S/C13H16O10/c14-3-8(18)12(22)13(23,9(19)4-15)11(21)5-1-6(16)10(20)7(17)2-5/h1-3,8-9,12,15-20,22-23H,4H2/t8-,9+,12+,13-/m0/s1.
What are the key properties of (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal?
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal has a molecular weight of 332.26 g/mol, XLogP of -3.01, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal is sourced from PubChem (CID 90219985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).