[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

C28H24O17 — CID 162907331

About [(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 162907331) has the molecular formula C28H24O17 and a molecular weight of 632.48 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 162907331
• Molecular Formula: C28H24O17
• Molecular Weight: 632.48 g/mol
• Exact Mass: 632.10
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@@H]1CO)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C28H24O17/c29-7-17-25(44-27(41)9-3-14(34)20(37)15(35)4-9)22(39)23(40)28(43-17)45-26-21(38)18-11(31)5-10(30)6-16(18)42-24(26)8-1-12(32)19(36)13(33)2-8/h1-6,17,22-23,25,28-37,39-40H,7H2/t17-,22-,23-,25-,28+/m1/s1
• InChIKey: MOPBCFBJFQYOKM-CMRIOWGISA-N
• XLogP: 0.15
• TPSA: 297.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.48
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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 [(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate (CID 162907331) is [(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate is O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@@H]1CO)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is MOPBCFBJFQYOKM-CMRIOWGISA-N. The full InChI is InChI=1S/C28H24O17/c29-7-17-25(44-27(41)9-3-14(34)20(37)15(35)4-9)22(39)23(40)28(43-17)45-26-21(38)18-11(31)5-10(30)6-16(18)42-24(26)8-1-12(32)19(36)13(33)2-8/h1-6,17,22-23,25,28-37,39-40H,7H2/t17-,22-,23-,25-,28+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate?

[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 632.48 g/mol, XLogP of 0.15, 6 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162907331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).