(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate

C13H16O9 — CID 74323795

IUPAC(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate
SMILESO=C(OCC1OC(O)C(O)C(O)C1O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H16O9/c14-6-2-1-5(3-7(6)15)12(19)21-4-8-9(16)10(17)11(18)13(20)22-8/h1-3,8-11,13-18,20H,4H2
InChIKeyJBLVGFKMCLXCOP-UHFFFAOYSA-N
MW316.26 g/mol
LogP-1.95
Rot. Bonds3

About (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate (PubChem CID 74323795) has the molecular formula C13H16O9 and a molecular weight of 316.26 g/mol. Its IUPAC name is (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate.

Molecular Properties

Compound Name(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate
PubChem CID74323795
Molecular FormulaC13H16O9
Molecular Weight316.26 g/mol
Exact Mass316.08
IUPAC Name(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate
SMILESO=C(OCC1OC(O)C(O)C(O)C1O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H16O9/c14-6-2-1-5(3-7(6)15)12(19)21-4-8-9(16)10(17)11(18)13(20)22-8/h1-3,8-11,13-18,20H,4H2
InChIKeyJBLVGFKMCLXCOP-UHFFFAOYSA-N
XLogP-1.95
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.26
LogP ≤ 5-1.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-hydroxy-3-methoxybenzoate
CID 14483897
[(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
CID 163060075
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide
CID 68978666
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 171123599
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate
CID 130399974
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate
CID 11055674
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate
CID 102340681
[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-phenoxybenzoate
CID 163900364
[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 73104452
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate
CID 161168989
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163092066
2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid
CID 3084041

Frequently Asked Questions

What is the IUPAC name of (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate?
The IUPAC name of (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate (CID 74323795) is (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate.
What is the SMILES notation for (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate?
The canonical SMILES for (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate is O=C(OCC1OC(O)C(O)C(O)C1O)c1ccc(O)c(O)c1.
What is the InChIKey of (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate?
The InChIKey is JBLVGFKMCLXCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O9/c14-6-2-1-5(3-7(6)15)12(19)21-4-8-9(16)10(17)11(18)13(20)22-8/h1-3,8-11,13-18,20H,4H2.
What are the key properties of (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate?
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate has a molecular weight of 316.26 g/mol, XLogP of -1.95, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate is sourced from PubChem (CID 74323795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).