[(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate

C27H24O18 — CID 162827700

About [(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate

[(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate (PubChem CID 162827700) has the molecular formula C27H24O18 and a molecular weight of 636.47 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate
• PubChem CID: 162827700
• Molecular Formula: C27H24O18
• Molecular Weight: 636.47 g/mol
• Exact Mass: 636.10
• IUPAC Name: [(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate
• SMILES: O=C(O[C@H]1O[C@@H](COC(=O)c2ccc(O)c(O)c2O)[C@H](O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H]1O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C27H24O18/c28-11-3-1-9(16(32)19(11)35)25(40)42-7-15-21(37)23(44-26(41)10-2-4-12(29)20(36)17(10)33)22(38)27(43-15)45-24(39)8-5-13(30)18(34)14(31)6-8/h1-6,15,21-23,27-38H,7H2/t15-,21-,22-,23+,27+/m0/s1
• InChIKey: HORLPCOTMRAQMY-XEDWYMMMSA-N
• XLogP: -0.28
• TPSA: 310.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.47
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate?

The IUPAC name of [(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate (CID 162827700) is [(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate.

What is the SMILES notation for [(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate?

The canonical SMILES for [(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate is O=C(O[C@H]1O[C@@H](COC(=O)c2ccc(O)c(O)c2O)[C@H](O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H]1O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate?

The InChIKey is HORLPCOTMRAQMY-XEDWYMMMSA-N. The full InChI is InChI=1S/C27H24O18/c28-11-3-1-9(16(32)19(11)35)25(40)42-7-15-21(37)23(44-26(41)10-2-4-12(29)20(36)17(10)33)22(38)27(43-15)45-24(39)8-5-13(30)18(34)14(31)6-8/h1-6,15,21-23,27-38H,7H2/t15-,21-,22-,23+,27+/m0/s1.

What are the key properties of [(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate?

[(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate has a molecular weight of 636.47 g/mol, XLogP of -0.28, 7 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate is sourced from PubChem (CID 162827700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).