[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C13H16O10 — CID 5317463

IUPAC[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1
InChIKeyVGVDLJNNDOFWKT-JEUROIALSA-N
MW332.26 g/mol
LogP-2.24
Rot. Bonds3

About [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 5317463) has the molecular formula C13H16O10 and a molecular weight of 332.26 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID5317463
Molecular FormulaC13H16O10
Molecular Weight332.26 g/mol
Exact Mass332.07
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1
InChIKeyVGVDLJNNDOFWKT-JEUROIALSA-N
XLogP-2.24
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.26
LogP ≤ 5-2.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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 [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 5317463) is [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is O=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The InChIKey is VGVDLJNNDOFWKT-JEUROIALSA-N. The full InChI is InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 332.26 g/mol, XLogP of -2.24, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 5317463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).