[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

C28H24O13 — CID 162979543

About [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate (PubChem CID 162979543) has the molecular formula C28H24O13 and a molecular weight of 568.49 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
• PubChem CID: 162979543
• Molecular Formula: C28H24O13
• Molecular Weight: 568.49 g/mol
• Exact Mass: 568.12
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
• SMILES: O=C(OC[C@H]1O[C@@H](c2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1
• InChI: InChI=1S/C28H24O13/c29-13-4-1-11(2-5-13)28(38)39-10-20-23(34)25(36)26(37)27(41-20)22-17(33)9-19-21(24(22)35)16(32)8-18(40-19)12-3-6-14(30)15(31)7-12/h1-9,20,23,25-27,29-31,33-37H,10H2/t20-,23-,25+,26-,27+/m1/s1
• InChIKey: HEXZRUBZGYRPRD-HGJNJSGGSA-N
• XLogP: 1.37
• TPSA: 227.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.49
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	8
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 [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate (CID 162979543) is [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate is O=C(OC[C@H]1O[C@@H](c2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?

The InChIKey is HEXZRUBZGYRPRD-HGJNJSGGSA-N. The full InChI is InChI=1S/C28H24O13/c29-13-4-1-11(2-5-13)28(38)39-10-20-23(34)25(36)26(37)27(41-20)22-17(33)9-19-21(24(22)35)16(32)8-18(40-19)12-3-6-14(30)15(31)7-12/h1-9,20,23,25-27,29-31,33-37H,10H2/t20-,23-,25+,26-,27+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?

[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate has a molecular weight of 568.49 g/mol, XLogP of 1.37, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 162979543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).