[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C28H28O15 — CID 90805684

About [2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 90805684) has the molecular formula C28H28O15 and a molecular weight of 604.52 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 90805684
• Molecular Formula: C28H28O15
• Molecular Weight: 604.52 g/mol
• Exact Mass: 604.14
• IUPAC Name: [2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC1Cc2c(cc(O)cc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C28H28O15/c29-9-21-23(36)24(37)25(38)28(43-21)42-19-7-12(30)6-18-13(19)8-20(26(40-18)10-1-2-14(31)15(32)3-10)41-27(39)11-4-16(33)22(35)17(34)5-11/h1-7,20-21,23-26,28-38H,8-9H2/t20?,21-,23-,24+,25-,26?,28+/m1/s1
• InChIKey: OGMROHQZGPHCHC-GTOUYWRXSA-N
• XLogP: 0.00
• TPSA: 256.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.52
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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 [2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 90805684) is [2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is O=C(OC1Cc2c(cc(O)cc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is OGMROHQZGPHCHC-GTOUYWRXSA-N. The full InChI is InChI=1S/C28H28O15/c29-9-21-23(36)24(37)25(38)28(43-21)42-19-7-12(30)6-18-13(19)8-20(26(40-18)10-1-2-14(31)15(32)3-10)41-27(39)11-4-16(33)22(35)17(34)5-11/h1-7,20-21,23-26,28-38H,8-9H2/t20?,21-,23-,24+,25-,26?,28+/m1/s1.

What are the key properties of [2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 604.52 g/mol, XLogP of 0.00, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 90805684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).