[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C30H51O18+ — CID 162811319

About [6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 162811319) has the molecular formula C30H51O18+ and a molecular weight of 699.72 g/mol. Its IUPAC name is [6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 162811319
• Molecular Formula: C30H51O18+
• Molecular Weight: 699.72 g/mol
• Exact Mass: 699.31
• IUPAC Name: [6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES: COC1CC(C2[OH+]C3CC(O)CC(OC4OC(COC(C)=O)C(O)C(O)C4O)C3CC2OC2OC(CO)C(O)C(O)C2O)CC(O)C1O
• InChI: InChI=1S/C30H50O18/c1-10(32)43-9-20-23(37)25(39)27(41)29(48-20)45-16-6-12(33)5-15-13(16)7-18(46-30-26(40)24(38)22(36)19(8-31)47-30)28(44-15)11-3-14(34)21(35)17(4-11)42-2/h11-31,33-41H,3-9H2,1-2H3/p+1
• InChIKey: FDEHAVYYCZSMHG-UHFFFAOYSA-O
• XLogP: -5.49
• TPSA: 287.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.72
LogP ≤ 5	-5.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 162811319) is [6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is COC1CC(C2[OH+]C3CC(O)CC(OC4OC(COC(C)=O)C(O)C(O)C4O)C3CC2OC2OC(CO)C(O)C(O)C2O)CC(O)C1O.

What is the InChIKey of [6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The InChIKey is FDEHAVYYCZSMHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H50O18/c1-10(32)43-9-20-23(37)25(39)27(41)29(48-20)45-16-6-12(33)5-15-13(16)7-18(46-30-26(40)24(38)22(36)19(8-31)47-30)28(44-15)11-3-14(34)21(35)17(4-11)42-2/h11-31,33-41H,3-9H2,1-2H3/p+1.

What are the key properties of [6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

[6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 699.72 g/mol, XLogP of -5.49, 9 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162811319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).