[6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-chlorocyclohexane-1-carboxylate

C39H63ClO21 — CID 162830575

About [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-chlorocyclohexane-1-carboxylate

[6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-chlorocyclohexane-1-carboxylate (PubChem CID 162830575) has the molecular formula C39H63ClO21 and a molecular weight of 903.36 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-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-chlorocyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-chlorocyclohexane-1-carboxylate
• PubChem CID: 162830575
• Molecular Formula: C39H63ClO21
• Molecular Weight: 903.36 g/mol
• Exact Mass: 902.36
• IUPAC Name: [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-chlorocyclohexane-1-carboxylate
• SMILES: O=C(OCC1OC(OCC2OC(OC3CC4C(O)CC(O)CC4OC3C3CCC(O)C(O)C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C1CCC(Cl)CC1
• InChI: InChI=1S/C39H63ClO21/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h14-35,37-39,41-52H,1-13H2
• InChIKey: AEJDOGLEYVWATR-UHFFFAOYSA-N
• XLogP: -4.38
• TPSA: 333.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.36
LogP ≤ 5	-4.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-chlorocyclohexane-1-carboxylate?

The IUPAC name of [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-chlorocyclohexane-1-carboxylate (CID 162830575) is [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-chlorocyclohexane-1-carboxylate.

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-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-chlorocyclohexane-1-carboxylate?

The canonical SMILES for [6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-chlorocyclohexane-1-carboxylate is O=C(OCC1OC(OCC2OC(OC3CC4C(O)CC(O)CC4OC3C3CCC(O)C(O)C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C1CCC(Cl)CC1.

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-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-chlorocyclohexane-1-carboxylate?

The InChIKey is AEJDOGLEYVWATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63ClO21/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h14-35,37-39,41-52H,1-13H2.

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-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-chlorocyclohexane-1-carboxylate?

[6-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-chlorocyclohexane-1-carboxylate has a molecular weight of 903.36 g/mol, XLogP of -4.38, 11 rotatable bonds, 12 hydrogen bond donors, and 21 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-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-chlorocyclohexane-1-carboxylate is sourced from PubChem (CID 162830575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).