3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate

C24H25O12- — CID 155903272

About 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate (PubChem CID 155903272) has the molecular formula C24H25O12- and a molecular weight of 505.45 g/mol. Its IUPAC name is 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate.

Molecular Properties

• Compound Name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate
• PubChem CID: 155903272
• Molecular Formula: C24H25O12-
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.14
• IUPAC Name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate
• SMILES: COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O
• InChI: InChI=1S/C24H26O12/c1-33-17-5-4-12(8-16(17)26)2-3-13-6-14(25)9-15(7-13)35-24-23(32)22(31)21(30)18(36-24)11-34-20(29)10-19(27)28/h2-9,18,21-26,30-32H,10-11H2,1H3,(H,27,28)/p-1/b3-2+/t18-,21-,22+,23-,24-/m1/s1
• InChIKey: FZBULCMNVYWMJO-YKQZOWBRSA-M
• XLogP: -0.85
• TPSA: 195.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate?

The IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate (CID 155903272) is 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate.

What is the SMILES notation for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate?

The canonical SMILES for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate is COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O.

What is the InChIKey of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate?

The InChIKey is FZBULCMNVYWMJO-YKQZOWBRSA-M. The full InChI is InChI=1S/C24H26O12/c1-33-17-5-4-12(8-16(17)26)2-3-13-6-14(25)9-15(7-13)35-24-23(32)22(31)21(30)18(36-24)11-34-20(29)10-19(27)28/h2-9,18,21-26,30-32H,10-11H2,1H3,(H,27,28)/p-1/b3-2+/t18-,21-,22+,23-,24-/m1/s1.

What are the key properties of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate?

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate has a molecular weight of 505.45 g/mol, XLogP of -0.85, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate is sourced from PubChem (CID 155903272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).