[6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate

C42H69O23+ — CID 162812828

About [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate

[6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate (PubChem CID 162812828) has the molecular formula C42H69O23+ and a molecular weight of 941.99 g/mol. Its IUPAC name is [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate
• PubChem CID: 162812828
• Molecular Formula: C42H69O23+
• Molecular Weight: 941.99 g/mol
• Exact Mass: 941.42
• IUPAC Name: [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate
• SMILES: COC1CC(C=CC(=O)OCC2OC(OCC3OC(OC4CC5C(O)CC(O)CC5[OH+]C4C4CCC(O)C(O)C4)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)CCC1O
• InChI: InChI=1S/C42H68O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h3,7,16-29,31-48,50-56H,2,4-6,8-15H2,1H3/p+1
• InChIKey: OZWWMLZIKINKPB-UHFFFAOYSA-O
• XLogP: -5.94
• TPSA: 366.70 Ų
• H-Bond Donors: 13
• 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	-5.94
H-Bond Donors ≤ 5	13
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 [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate?

The IUPAC name of [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate (CID 162812828) is [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate?

The canonical SMILES for [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate is COC1CC(C=CC(=O)OCC2OC(OCC3OC(OC4CC5C(O)CC(O)CC5[OH+]C4C4CCC(O)C(O)C4)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)CCC1O.

What is the InChIKey of [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate?

The InChIKey is OZWWMLZIKINKPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H68O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h3,7,16-29,31-48,50-56H,2,4-6,8-15H2,1H3/p+1.

What are the key properties of [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate?

[6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate has a molecular weight of 941.99 g/mol, XLogP of -5.94, 13 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162812828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).