[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone

C13H16O9 — CID 123623625

About [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone (PubChem CID 123623625) has the molecular formula C13H16O9 and a molecular weight of 316.26 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone
• PubChem CID: 123623625
• Molecular Formula: C13H16O9
• Molecular Weight: 316.26 g/mol
• Exact Mass: 316.08
• IUPAC Name: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone
• SMILES: O=C(c1cc(O)c(O)c(O)c1)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C13H16O9/c14-3-7-10(19)11(20)12(21)13(22-7)8(17)4-1-5(15)9(18)6(16)2-4/h1-2,7,10-16,18-21H,3H2/t7-,10-,11+,12-,13?/m1/s1
• InChIKey: LNNCIECPNXMAHU-DDSNRORXSA-N
• XLogP: -2.17
• TPSA: 167.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	316.26
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone?

The IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone (CID 123623625) is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone.

What is the SMILES notation for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone?

The canonical SMILES for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone is O=C(c1cc(O)c(O)c(O)c1)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone?

The InChIKey is LNNCIECPNXMAHU-DDSNRORXSA-N. The full InChI is InChI=1S/C13H16O9/c14-3-7-10(19)11(20)12(21)13(22-7)8(17)4-1-5(15)9(18)6(16)2-4/h1-2,7,10-16,18-21H,3H2/t7-,10-,11+,12-,13?/m1/s1.

What are the key properties of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone?

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone has a molecular weight of 316.26 g/mol, XLogP of -2.17, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone is sourced from PubChem (CID 123623625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).