[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C30H26O16 — CID 102233532

About [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 102233532) has the molecular formula C30H26O16 and a molecular weight of 642.52 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 102233532
• Molecular Formula: C30H26O16
• Molecular Weight: 642.52 g/mol
• Exact Mass: 642.12
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccc(O)c(O)c4)c(O)c(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H26O16/c31-13-4-1-11(7-15(13)33)2-6-20(36)43-10-19-22(37)25(40)27(42)30(45-19)46-29-17(35)9-18-21(24(29)39)23(38)26(41)28(44-18)12-3-5-14(32)16(34)8-12/h1-9,19,22,25,27,30-35,37,39-42H,10H2/b6-2+/t19-,22-,25+,27-,30+/m1/s1
• InChIKey: AFPKOGQHMWOULN-KLLLAIOQSA-N
• XLogP: 0.84
• TPSA: 277.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.52
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 102233532) is [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccc(O)c(O)c4)c(O)c(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is AFPKOGQHMWOULN-KLLLAIOQSA-N. The full InChI is InChI=1S/C30H26O16/c31-13-4-1-11(7-15(13)33)2-6-20(36)43-10-19-22(37)25(40)27(42)30(45-19)46-29-17(35)9-18-21(24(29)39)23(38)26(41)28(44-18)12-3-5-14(32)16(34)8-12/h1-9,19,22,25,27,30-35,37,39-42H,10H2/b6-2+/t19-,22-,25+,27-,30+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 642.52 g/mol, XLogP of 0.84, 7 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 102233532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).