3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C27H25O16+ — CID 23724696

About 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 23724696) has the molecular formula C27H25O16+ and a molecular weight of 605.48 g/mol. Its IUPAC name is 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 23724696
• Molecular Formula: C27H25O16+
• Molecular Weight: 605.48 g/mol
• Exact Mass: 605.11
• IUPAC Name: 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O
• InChI: InChI=1S/C27H24O16/c28-12-3-1-11(2-4-12)25-17(7-14-15(30)5-13(29)6-16(14)40-25)41-27-24(38)26(43-22(36)9-20(33)34)23(37)18(42-27)10-39-21(35)8-19(31)32/h1-7,18,23-24,26-27,37-38H,8-10H2,(H4-,28,29,30,31,32,33,34)/p+1/t18-,23-,24-,26+,27-/m1/s1
• InChIKey: FYXSNZOHHSEKPD-MQWSOPDOSA-O
• XLogP: 0.73
• TPSA: 258.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.48
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 23724696) is 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O.

What is the InChIKey of 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is FYXSNZOHHSEKPD-MQWSOPDOSA-O. The full InChI is InChI=1S/C27H24O16/c28-12-3-1-11(2-4-12)25-17(7-14-15(30)5-13(29)6-16(14)40-25)41-27-24(38)26(43-22(36)9-20(33)34)23(37)18(42-27)10-39-21(35)8-19(31)32/h1-7,18,23-24,26-27,37-38H,8-10H2,(H4-,28,29,30,31,32,33,34)/p+1/t18-,23-,24-,26+,27-/m1/s1.

What are the key properties of 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 605.48 g/mol, XLogP of 0.73, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 23724696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).