3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid

C24H38O16 — CID 162909372

About 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid (PubChem CID 162909372) has the molecular formula C24H38O16 and a molecular weight of 582.55 g/mol. Its IUPAC name is 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• PubChem CID: 162909372
• Molecular Formula: C24H38O16
• Molecular Weight: 582.55 g/mol
• Exact Mass: 582.22
• IUPAC Name: 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CC3C(CC(O)C(O)C3O)OC2C2CC(O)C(O)C(O)C2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C24H38O16/c25-9-1-7(2-10(26)18(9)32)23-13(3-8-12(38-23)4-11(27)19(33)17(8)31)39-24-22(36)21(35)20(34)14(40-24)6-37-16(30)5-15(28)29/h7-14,17-27,31-36H,1-6H2,(H,28,29)/t7?,8?,9?,10?,11?,12?,13?,14-,17?,18?,19?,20-,21+,22-,23?,24-/m1/s1
• InChIKey: BFRFLKWOISRBAM-GTBNSHQESA-N
• XLogP: -5.05
• TPSA: 273.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.55
LogP ≤ 5	-5.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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,6R)-3,4,5-trihydroxy-6-[[5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid (CID 162909372) is 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CC3C(CC(O)C(O)C3O)OC2C2CC(O)C(O)C(O)C2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The InChIKey is BFRFLKWOISRBAM-GTBNSHQESA-N. The full InChI is InChI=1S/C24H38O16/c25-9-1-7(2-10(26)18(9)32)23-13(3-8-12(38-23)4-11(27)19(33)17(8)31)39-24-22(36)21(35)20(34)14(40-24)6-37-16(30)5-15(28)29/h7-14,17-27,31-36H,1-6H2,(H,28,29)/t7?,8?,9?,10?,11?,12?,13?,14-,17?,18?,19?,20-,21+,22-,23?,24-/m1/s1.

What are the key properties of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid has a molecular weight of 582.55 g/mol, XLogP of -5.05, 7 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 162909372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).