[3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

C36H59O19+ — CID 163007692

About [3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

[3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 163007692) has the molecular formula C36H59O19+ and a molecular weight of 795.85 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 163007692
• Molecular Formula: C36H59O19+
• Molecular Weight: 795.85 g/mol
• Exact Mass: 795.36
• IUPAC Name: [3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• SMILES: O=C(C=CC1CCC(O)CC1)OCC1OC(OC2CC3C(OC4OC(CO)C(O)C(O)C4O)CC(O)CC3[OH+]C2C2CC(O)C(O)C(O)C2)C(O)C(O)C1O
• InChI: InChI=1S/C36H58O19/c37-12-24-28(44)30(46)32(48)35(54-24)52-22-10-17(39)9-21-18(22)11-23(34(51-21)15-7-19(40)27(43)20(41)8-15)53-36-33(49)31(47)29(45)25(55-36)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h3,6,14-25,27-41,43-49H,1-2,4-5,7-13H2/p+1
• InChIKey: ZVCICEUFYAHRAO-UHFFFAOYSA-O
• XLogP: -5.05
• TPSA: 318.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.85
LogP ≤ 5	-5.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 163007692) is [3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

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

The canonical SMILES for [3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is O=C(C=CC1CCC(O)CC1)OCC1OC(OC2CC3C(OC4OC(CO)C(O)C(O)C4O)CC(O)CC3[OH+]C2C2CC(O)C(O)C(O)C2)C(O)C(O)C1O.

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

The InChIKey is ZVCICEUFYAHRAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H58O19/c37-12-24-28(44)30(46)32(48)35(54-24)52-22-10-17(39)9-21-18(22)11-23(34(51-21)15-7-19(40)27(43)20(41)8-15)53-36-33(49)31(47)29(45)25(55-36)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h3,6,14-25,27-41,43-49H,1-2,4-5,7-13H2/p+1.

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

[3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 795.85 g/mol, XLogP of -5.05, 10 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 163007692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).