3-[[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C25H41O15+ — CID 162843551

About 3-[[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162843551) has the molecular formula C25H41O15+ and a molecular weight of 581.59 g/mol. Its IUPAC name is 3-[[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162843551
• Molecular Formula: C25H41O15+
• Molecular Weight: 581.59 g/mol
• Exact Mass: 581.24
• IUPAC Name: 3-[[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: COC1CC(C2[OH+]C3CC(O)CC(O)C3CC2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)CC(O)C1O
• InChI: InChI=1S/C25H40O15/c1-36-15-3-9(2-13(28)20(15)32)24-16(6-11-12(27)4-10(26)5-14(11)38-24)39-25-23(35)22(34)21(33)17(40-25)8-37-19(31)7-18(29)30/h9-17,20-28,32-35H,2-8H2,1H3,(H,29,30)/p+1
• InChIKey: AYXOYZNRJHYCGB-UHFFFAOYSA-O
• XLogP: -3.86
• TPSA: 245.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	8
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-[[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162843551) is 3-[[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is COC1CC(C2[OH+]C3CC(O)CC(O)C3CC2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)CC(O)C1O.

What is the InChIKey of 3-[[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is AYXOYZNRJHYCGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H40O15/c1-36-15-3-9(2-13(28)20(15)32)24-16(6-11-12(27)4-10(26)5-14(11)38-24)39-25-23(35)22(34)21(33)17(40-25)8-37-19(31)7-18(29)30/h9-17,20-28,32-35H,2-8H2,1H3,(H,29,30)/p+1.

What are the key properties of 3-[[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 581.59 g/mol, XLogP of -3.86, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162843551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).