(2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C37H36O22 — CID 162850272

About (2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 162850272) has the molecular formula C37H36O22 and a molecular weight of 832.67 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 162850272
• Molecular Formula: C37H36O22
• Molecular Weight: 832.67 g/mol
• Exact Mass: 832.17
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: COc1cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)C=Cc4ccc(O)c(O)c4)[C@H](O)[C@H]3O)c(=O)c2c(O)c1O
• InChI: InChI=1S/C37H36O22/c1-53-19-10-18-22(25(46)23(19)44)26(47)31(30(54-18)13-4-6-15(40)17(42)9-13)57-36-29(50)28(49)32(34(59-36)35(51)52)58-37-33(27(48)24(45)20(11-38)55-37)56-21(43)7-3-12-2-5-14(39)16(41)8-12/h2-10,20,24,27-29,32-34,36-42,44-46,48-50H,11H2,1H3,(H,51,52)/t20-,24-,27+,28-,29-,32+,33-,34+,36-,37+/m1/s1
• InChIKey: ROSPRFIAUPZHAP-JNOBUTSSSA-N
• XLogP: -0.94
• TPSA: 362.49 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.67
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

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 (2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 162850272) is (2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is COc1cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)C=Cc4ccc(O)c(O)c4)[C@H](O)[C@H]3O)c(=O)c2c(O)c1O.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is ROSPRFIAUPZHAP-JNOBUTSSSA-N. The full InChI is InChI=1S/C37H36O22/c1-53-19-10-18-22(25(46)23(19)44)26(47)31(30(54-18)13-4-6-15(40)17(42)9-13)57-36-29(50)28(49)32(34(59-36)35(51)52)58-37-33(27(48)24(45)20(11-38)55-37)56-21(43)7-3-12-2-5-14(39)16(41)8-12/h2-10,20,24,27-29,32-34,36-42,44-46,48-50H,11H2,1H3,(H,51,52)/t20-,24-,27+,28-,29-,32+,33-,34+,36-,37+/m1/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 832.67 g/mol, XLogP of -0.94, 11 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162850272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).