3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid

C30H34O18 — CID 163122607

About 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid (PubChem CID 163122607) has the molecular formula C30H34O18 and a molecular weight of 682.58 g/mol. Its IUPAC name is 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• PubChem CID: 163122607
• Molecular Formula: C30H34O18
• Molecular Weight: 682.58 g/mol
• Exact Mass: 682.17
• IUPAC Name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(c2ccc(O)cc2)O3)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H34O18/c31-9-18-22(37)24(39)26(41)30(47-18)46-17-7-14-15(44-28(17)11-1-3-12(32)4-2-11)5-13(33)6-16(14)45-29-27(42)25(40)23(38)19(48-29)10-43-21(36)8-20(34)35/h1-7,18-19,22-33,37-42H,8-10H2,(H,34,35)/t18-,19-,22-,23-,24+,25+,26-,27-,28?,29-,30-/m1/s1
• InChIKey: CAWHZYQHTWQPSW-ZZEPLVOISA-N
• XLogP: -2.41
• TPSA: 291.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.58
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid (CID 163122607) is 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(c2ccc(O)cc2)O3)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The InChIKey is CAWHZYQHTWQPSW-ZZEPLVOISA-N. The full InChI is InChI=1S/C30H34O18/c31-9-18-22(37)24(39)26(41)30(47-18)46-17-7-14-15(44-28(17)11-1-3-12(32)4-2-11)5-13(33)6-16(14)45-29-27(42)25(40)23(38)19(48-29)10-43-21(36)8-20(34)35/h1-7,18-19,22-33,37-42H,8-10H2,(H,34,35)/t18-,19-,22-,23-,24+,25+,26-,27-,28?,29-,30-/m1/s1.

What are the key properties of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid has a molecular weight of 682.58 g/mol, XLogP of -2.41, 10 rotatable bonds, 10 hydrogen bond donors, and 17 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-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 163122607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).