2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol

C40H66O18 — CID 163153066

About 2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol

2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol (PubChem CID 163153066) has the molecular formula C40H66O18 and a molecular weight of 834.95 g/mol. Its IUPAC name is 2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
• PubChem CID: 163153066
• Molecular Formula: C40H66O18
• Molecular Weight: 834.95 g/mol
• Exact Mass: 834.42
• IUPAC Name: 2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
• SMILES: COC1CC(C2OC3CC(O)CC4OC(C5C(O)CC(O)C6CC(O)C(C7CCC(O)C(O)C7)OC65)CC(C2OC2OC(CO)C(O)C(O)C2O)C43)CC(OC)C1O
• InChI: InChI=1S/C40H66O18/c1-52-27-6-15(7-28(53-2)32(27)48)37-39(58-40-35(51)34(50)33(49)29(13-41)56-40)18-11-26(54-24-8-16(42)9-25(55-37)30(18)24)31-22(46)12-20(44)17-10-23(47)36(57-38(17)31)14-3-4-19(43)21(45)5-14/h14-51H,3-13H2,1-2H3
• InChIKey: MZQKQLUHQRMBAS-UHFFFAOYSA-N
• XLogP: -3.32
• TPSA: 287.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.95
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?

The IUPAC name of 2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol (CID 163153066) is 2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for 2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?

The canonical SMILES for 2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol is COC1CC(C2OC3CC(O)CC4OC(C5C(O)CC(O)C6CC(O)C(C7CCC(O)C(O)C7)OC65)CC(C2OC2OC(CO)C(O)C(O)C2O)C43)CC(OC)C1O.

What is the InChIKey of 2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?

The InChIKey is MZQKQLUHQRMBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66O18/c1-52-27-6-15(7-28(53-2)32(27)48)37-39(58-40-35(51)34(50)33(49)29(13-41)56-40)18-11-26(54-24-8-16(42)9-25(55-37)30(18)24)31-22(46)12-20(44)17-10-23(47)36(57-38(17)31)14-3-4-19(43)21(45)5-14/h14-51H,3-13H2,1-2H3.

What are the key properties of 2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?

2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol has a molecular weight of 834.95 g/mol, XLogP of -3.32, 8 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 163153066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).