[(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate

C29H33O16+ — CID 100942584

About [(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate

[(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate (PubChem CID 100942584) has the molecular formula C29H33O16+ and a molecular weight of 637.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
• PubChem CID: 100942584
• Molecular Formula: C29H33O16+
• Molecular Weight: 637.57 g/mol
• Exact Mass: 637.18
• IUPAC Name: [(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@H]1O
• InChI: InChI=1S/C29H32O16/c1-10-21(35)24(38)27(42-11(2)30)29(41-10)40-9-20-22(36)23(37)25(39)28(45-20)44-19-8-14-16(33)6-13(31)7-18(14)43-26(19)12-3-4-15(32)17(34)5-12/h3-8,10,20-25,27-29,35-39H,9H2,1-2H3,(H3-,31,32,33,34)/p+1/t10-,20+,21-,22+,23-,24+,25+,27+,28+,29+/m0/s1
• InChIKey: UWZBELLXMNIONJ-NXHILLTOSA-O
• XLogP: -0.20
• TPSA: 256.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.57
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate (CID 100942584) is [(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate?

The InChIKey is UWZBELLXMNIONJ-NXHILLTOSA-O. The full InChI is InChI=1S/C29H32O16/c1-10-21(35)24(38)27(42-11(2)30)29(41-10)40-9-20-22(36)23(37)25(39)28(45-20)44-19-8-14-16(33)6-13(31)7-18(14)43-26(19)12-3-4-15(32)17(34)5-12/h3-8,10,20-25,27-29,35-39H,9H2,1-2H3,(H3-,31,32,33,34)/p+1/t10-,20+,21-,22+,23-,24+,25+,27+,28+,29+/m0/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate?

[(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate has a molecular weight of 637.57 g/mol, XLogP of -0.20, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 100942584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).