[6-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate

C52H83O27+ — CID 163085355

About [6-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate

[6-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (PubChem CID 163085355) has the molecular formula C52H83O27+ and a molecular weight of 1140.21 g/mol. Its IUPAC name is [6-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• PubChem CID: 163085355
• Molecular Formula: C52H83O27+
• Molecular Weight: 1140.21 g/mol
• Exact Mass: 1139.51
• IUPAC Name: [6-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• SMILES: COC1CC(C2[OH+]C3CC(O)CC(OC4OC(CO)C(O)C(O)C4O)C3CC2OC2OC(COC(=O)C=CC3CCC(O)C(O)C3)C(O)C(O)C2OC2OC(COC(=O)C=CC3CCC(O)C(O)C3)C(O)C(O)C2O)CCC1O
• InChI: InChI=1S/C52H82O27/c1-70-33-14-23(6-9-28(33)57)48-34(17-25-31(73-48)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50)75-52-49(45(67)42(64)37(78-52)20-72-39(61)11-5-22-3-8-27(56)30(59)13-22)79-51-47(69)44(66)41(63)36(77-51)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h4-5,10-11,21-37,40-59,62-69H,2-3,6-9,12-20H2,1H3/p+1
• InChIKey: OGWAORWEZGJKMV-UHFFFAOYSA-O
• XLogP: -5.95
• TPSA: 433.46 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.21
LogP ≤ 5	-5.95
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

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-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

The IUPAC name of [6-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (CID 163085355) is [6-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [6-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

The canonical SMILES for [6-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is COC1CC(C2[OH+]C3CC(O)CC(OC4OC(CO)C(O)C(O)C4O)C3CC2OC2OC(COC(=O)C=CC3CCC(O)C(O)C3)C(O)C(O)C2OC2OC(COC(=O)C=CC3CCC(O)C(O)C3)C(O)C(O)C2O)CCC1O.

What is the InChIKey of [6-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

The InChIKey is OGWAORWEZGJKMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H82O27/c1-70-33-14-23(6-9-28(33)57)48-34(17-25-31(73-48)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50)75-52-49(45(67)42(64)37(78-52)20-72-39(61)11-5-22-3-8-27(56)30(59)13-22)79-51-47(69)44(66)41(63)36(77-51)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h4-5,10-11,21-37,40-59,62-69H,2-3,6-9,12-20H2,1H3/p+1.

What are the key properties of [6-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

[6-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate has a molecular weight of 1140.21 g/mol, XLogP of -5.95, 17 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 163085355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).