[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate

C58H93O31+ — CID 163090116

About [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate

[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate (PubChem CID 163090116) has the molecular formula C58H93O31+ and a molecular weight of 1286.35 g/mol. Its IUPAC name is [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate.

Molecular Properties

• Compound Name: [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate
• PubChem CID: 163090116
• Molecular Formula: C58H93O31+
• Molecular Weight: 1286.35 g/mol
• Exact Mass: 1285.57
• IUPAC Name: [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate
• SMILES: COC1CC(C=CC(=O)OC2C(OC3C(OC4CC5C(OC6OC(CO)C(O)C(O)C6O)CC(O)CC5[OH+]C4C4CCC(O)C(O)C4)OC(COC(=O)C=CC4CCC(OC5OC(CO)C(O)C(O)C5O)CC4)C(O)C3O)OCC(O)C2O)CC(OC)C1O
• InChI: InChI=1S/C58H92O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h5-6,11-12,23-39,42-64,67-76H,3-4,7-10,13-22H2,1-2H3/p+1
• InChIKey: AUCGAUCBFVGFQJ-UHFFFAOYSA-O
• XLogP: -6.83
• TPSA: 481.38 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.35
LogP ≤ 5	-6.83
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

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 [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate?

The IUPAC name of [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate (CID 163090116) is [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate.

What is the SMILES notation for [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate?

The canonical SMILES for [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate is COC1CC(C=CC(=O)OC2C(OC3C(OC4CC5C(OC6OC(CO)C(O)C(O)C6O)CC(O)CC5[OH+]C4C4CCC(O)C(O)C4)OC(COC(=O)C=CC4CCC(OC5OC(CO)C(O)C(O)C5O)CC4)C(O)C3O)OCC(O)C2O)CC(OC)C1O.

What is the InChIKey of [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate?

The InChIKey is AUCGAUCBFVGFQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H92O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h5-6,11-12,23-39,42-64,67-76H,3-4,7-10,13-22H2,1-2H3/p+1.

What are the key properties of [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate?

[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate has a molecular weight of 1286.35 g/mol, XLogP of -6.83, 20 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate is sourced from PubChem (CID 163090116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).