(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid

C31H30O16 — CID 124708211

About (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid

(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid (PubChem CID 124708211) has the molecular formula C31H30O16 and a molecular weight of 658.57 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid
• PubChem CID: 124708211
• Molecular Formula: C31H30O16
• Molecular Weight: 658.57 g/mol
• Exact Mass: 658.15
• IUPAC Name: (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid
• SMILES: COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O[C@H]1O[C@@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C31H30O16/c1-31(40,11-23(32)33)12-25(35)42-13-22-26(36)27(37)28(38)30(47-22)46-20-10-18-15(7-19(20)41-2)8-21(29(39)45-18)43-16-5-3-14-4-6-24(34)44-17(14)9-16/h3-10,22,26-28,30,36-38,40H,11-13H2,1-2H3,(H,32,33)/t22-,26-,27+,28-,30-,31-/m0/s1
• InChIKey: ZTLZGWDERZVHNS-XFUYECNWSA-N
• XLogP: 1.05
• TPSA: 241.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.57
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid?

The IUPAC name of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid (CID 124708211) is (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid.

What is the SMILES notation for (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid?

The canonical SMILES for (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid is COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O[C@H]1O[C@@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid?

The InChIKey is ZTLZGWDERZVHNS-XFUYECNWSA-N. The full InChI is InChI=1S/C31H30O16/c1-31(40,11-23(32)33)12-25(35)42-13-22-26(36)27(37)28(38)30(47-22)46-20-10-18-15(7-19(20)41-2)8-21(29(39)45-18)43-16-5-3-14-4-6-24(34)44-17(14)9-16/h3-10,22,26-28,30,36-38,40H,11-13H2,1-2H3,(H,32,33)/t22-,26-,27+,28-,30-,31-/m0/s1.

What are the key properties of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid?

(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid has a molecular weight of 658.57 g/mol, XLogP of 1.05, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid is sourced from PubChem (CID 124708211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).