[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C30H28O14 — CID 163130341

About [(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163130341) has the molecular formula C30H28O14 and a molecular weight of 612.54 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163130341
• Molecular Formula: C30H28O14
• Molecular Weight: 612.54 g/mol
• Exact Mass: 612.15
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3OC2c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H28O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-35,37-40H,12H2/b6-3+/t23-,26-,27+,28-,29?,30-/m1/s1
• InChIKey: FXDJICPXMBIKII-BQZOBIETSA-N
• XLogP: 1.48
• TPSA: 236.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.54
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 163130341) is [(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3OC2c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is FXDJICPXMBIKII-BQZOBIETSA-N. The full InChI is InChI=1S/C30H28O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-35,37-40H,12H2/b6-3+/t23-,26-,27+,28-,29?,30-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 612.54 g/mol, XLogP of 1.48, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163130341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).