3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid

C18H24O14 — CID 162932254

About 3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid

3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid (PubChem CID 162932254) has the molecular formula C18H24O14 and a molecular weight of 464.38 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid.

Molecular Properties

• Compound Name: 3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid
• PubChem CID: 162932254
• Molecular Formula: C18H24O14
• Molecular Weight: 464.38 g/mol
• Exact Mass: 464.12
• IUPAC Name: 3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid
• SMILES: O=C(O)c1cc(O)c(O)c(O[C@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C18H24O14/c19-4-18(28)5-30-17(14(18)25)29-3-9-11(22)12(23)13(24)16(32-9)31-8-2-6(15(26)27)1-7(20)10(8)21/h1-2,9,11-14,16-17,19-25,28H,3-5H2,(H,26,27)/t9-,11-,12+,13-,14+,16+,17+,18-/m1/s1
• InChIKey: XCJSGXFVYBFHAN-MAIFFYRNSA-N
• XLogP: -3.56
• TPSA: 236.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	464.38
LogP ≤ 5	-3.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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 3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid?

The IUPAC name of 3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid (CID 162932254) is 3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid.

What is the SMILES notation for 3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid?

The canonical SMILES for 3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid is O=C(O)c1cc(O)c(O)c(O[C@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1.

What is the InChIKey of 3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid?

The InChIKey is XCJSGXFVYBFHAN-MAIFFYRNSA-N. The full InChI is InChI=1S/C18H24O14/c19-4-18(28)5-30-17(14(18)25)29-3-9-11(22)12(23)13(24)16(32-9)31-8-2-6(15(26)27)1-7(20)10(8)21/h1-2,9,11-14,16-17,19-25,28H,3-5H2,(H,26,27)/t9-,11-,12+,13-,14+,16+,17+,18-/m1/s1.

What are the key properties of 3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid?

3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid has a molecular weight of 464.38 g/mol, XLogP of -3.56, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid is sourced from PubChem (CID 162932254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).