(2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C27H26O19 — CID 68651673

About (2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 68651673) has the molecular formula C27H26O19 and a molecular weight of 654.49 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 68651673
• Molecular Formula: C27H26O19
• Molecular Weight: 654.49 g/mol
• Exact Mass: 654.11
• IUPAC Name: (2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(OC4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H26O19/c28-7-4-10-12(11(5-7)43-26-18(36)14(32)16(34)22(45-26)24(38)39)13(31)21(20(42-10)6-1-2-8(29)9(30)3-6)44-27-19(37)15(33)17(35)23(46-27)25(40)41/h1-5,14-19,22-23,26-30,32-37H,(H,38,39)(H,40,41)/t14-,15-,16-,17-,18+,19+,22-,23-,26?,27?/m0/s1
• InChIKey: NYIOKMOMCGNOPM-TYDWWOKISA-N
• XLogP: -2.88
• TPSA: 323.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.49
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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 (2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 68651673) is (2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(OC4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is NYIOKMOMCGNOPM-TYDWWOKISA-N. The full InChI is InChI=1S/C27H26O19/c28-7-4-10-12(11(5-7)43-26-18(36)14(32)16(34)22(45-26)24(38)39)13(31)21(20(42-10)6-1-2-8(29)9(30)3-6)44-27-19(37)15(33)17(35)23(46-27)25(40)41/h1-5,14-19,22-23,26-30,32-37H,(H,38,39)(H,40,41)/t14-,15-,16-,17-,18+,19+,22-,23-,26?,27?/m0/s1.

What are the key properties of (2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 654.49 g/mol, XLogP of -2.88, 7 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 68651673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).