[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-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

C53H84O27 — CID 162811934

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-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)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-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 162811934) has the molecular formula C53H84O27 and a molecular weight of 1153.23 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-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)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-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162811934
• Molecular Formula: C53H84O27
• Molecular Weight: 1153.23 g/mol
• Exact Mass: 1152.52
• 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-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• SMILES: COC1CC(C=CC(=O)OCC2OC(OC3C(OC4CC5C(OC6OC(CO)C(O)C(O)C6O)CC(O)CC5OC4C4CCC(O)C(O)C4)OC(COC(=O)C=CC4CCC(O)CC4)C(O)C3O)C(O)C(O)C2O)CC(OC)C1O
• InChI: InChI=1S/C53H84O27/c1-70-32-13-23(14-33(71-2)40(32)61)6-12-39(60)72-20-36-42(63)45(66)48(69)52(78-36)80-50-46(67)43(64)37(21-73-38(59)11-5-22-3-8-25(55)9-4-22)79-53(50)76-34-18-27-30(74-49(34)24-7-10-28(57)29(58)15-24)16-26(56)17-31(27)75-51-47(68)44(65)41(62)35(19-54)77-51/h5-6,11-12,22-37,40-58,61-69H,3-4,7-10,13-21H2,1-2H3
• InChIKey: MNUFFGLFJRCDNZ-UHFFFAOYSA-N
• XLogP: -4.80
• TPSA: 418.89 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.23
LogP ≤ 5	-4.80
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'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-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)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-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 162811934) 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-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)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-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)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-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is COC1CC(C=CC(=O)OCC2OC(OC3C(OC4CC5C(OC6OC(CO)C(O)C(O)C6O)CC(O)CC5OC4C4CCC(O)C(O)C4)OC(COC(=O)C=CC4CCC(O)CC4)C(O)C3O)C(O)C(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-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The InChIKey is MNUFFGLFJRCDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H84O27/c1-70-32-13-23(14-33(71-2)40(32)61)6-12-39(60)72-20-36-42(63)45(66)48(69)52(78-36)80-50-46(67)43(64)37(21-73-38(59)11-5-22-3-8-25(55)9-4-22)79-53(50)76-34-18-27-30(74-49(34)24-7-10-28(57)29(58)15-24)16-26(56)17-31(27)75-51-47(68)44(65)41(62)35(19-54)77-51/h5-6,11-12,22-37,40-58,61-69H,3-4,7-10,13-21H2,1-2H3.

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-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)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-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 1153.23 g/mol, XLogP of -4.80, 18 rotatable bonds, 14 hydrogen bond donors, and 27 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-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162811934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).