[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate

C42H69O23+ — CID 162802688

About [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate

[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate (PubChem CID 162802688) has the molecular formula C42H69O23+ and a molecular weight of 941.99 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate
• PubChem CID: 162802688
• Molecular Formula: C42H69O23+
• Molecular Weight: 941.99 g/mol
• Exact Mass: 941.42
• IUPAC Name: [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate
• SMILES: O=C(C=CC1CCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1)OCC1OC(OC2CC3C(OC4OC(CO)C(O)C(O)C4O)CC(O)CC3[OH+]C2C2CCC(O)CC2)C(O)C(O)C1O
• InChI: InChI=1S/C42H68O23/c43-13-26-30(49)33(52)36(55)40(63-26)60-23-11-19(46)10-22-20(23)12-25(39(59-22)17-3-5-18(45)6-4-17)62-42-38(57)35(54)32(51)28(65-42)15-58-29(48)8-2-16-1-7-21(47)24(9-16)61-41-37(56)34(53)31(50)27(14-44)64-41/h2,8,16-28,30-47,49-57H,1,3-7,9-15H2/p+1
• InChIKey: SNUOHSYHXWNOIB-UHFFFAOYSA-O
• XLogP: -6.20
• TPSA: 377.70 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.99
LogP ≤ 5	-6.20
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

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-(4-hydroxycyclohexyl)-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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate?

The IUPAC name of [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate (CID 162802688) is [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate?

The canonical SMILES for [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate is O=C(C=CC1CCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1)OCC1OC(OC2CC3C(OC4OC(CO)C(O)C(O)C4O)CC(O)CC3[OH+]C2C2CCC(O)CC2)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate?

The InChIKey is SNUOHSYHXWNOIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H68O23/c43-13-26-30(49)33(52)36(55)40(63-26)60-23-11-19(46)10-22-20(23)12-25(39(59-22)17-3-5-18(45)6-4-17)62-42-38(57)35(54)32(51)28(65-42)15-58-29(48)8-2-16-1-7-21(47)24(9-16)61-41-37(56)34(53)31(50)27(14-44)64-41/h2,8,16-28,30-47,49-57H,1,3-7,9-15H2/p+1.

What are the key properties of [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate?

[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate has a molecular weight of 941.99 g/mol, XLogP of -6.20, 13 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate is sourced from PubChem (CID 162802688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).