2-[5-[3,4-dihydroxy-6-methyl-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C52H84O19 — CID 162991959

About 2-[5-[3,4-dihydroxy-6-methyl-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2-[5-[3,4-dihydroxy-6-methyl-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162991959) has the molecular formula C52H84O19 and a molecular weight of 1013.22 g/mol. Its IUPAC name is 2-[5-[3,4-dihydroxy-6-methyl-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[5-[3,4-dihydroxy-6-methyl-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162991959
• Molecular Formula: C52H84O19
• Molecular Weight: 1013.22 g/mol
• Exact Mass: 1012.56
• IUPAC Name: 2-[5-[3,4-dihydroxy-6-methyl-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(OC8CC(C)C(O)C(O)C8O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
• InChI: InChI=1S/C52H84O19/c1-21-10-15-52(63-20-21)23(3)34-31(71-52)18-30-28-9-8-26-17-27(11-13-50(26,6)29(28)12-14-51(30,34)7)66-49-46(70-47-41(60)39(58)36(55)24(4)64-47)43(62)45(33(19-53)68-49)69-48-42(61)40(59)44(25(5)65-48)67-32-16-22(2)35(54)38(57)37(32)56/h8,21-25,27-49,53-62H,9-20H2,1-7H3
• InChIKey: MVZIJSOTIJKDDU-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 285.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.22
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,4-dihydroxy-6-methyl-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[5-[3,4-dihydroxy-6-methyl-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 162991959) is 2-[5-[3,4-dihydroxy-6-methyl-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[5-[3,4-dihydroxy-6-methyl-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[5-[3,4-dihydroxy-6-methyl-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(OC8CC(C)C(O)C(O)C8O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C.

What is the InChIKey of 2-[5-[3,4-dihydroxy-6-methyl-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is MVZIJSOTIJKDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84O19/c1-21-10-15-52(63-20-21)23(3)34-31(71-52)18-30-28-9-8-26-17-27(11-13-50(26,6)29(28)12-14-51(30,34)7)66-49-46(70-47-41(60)39(58)36(55)24(4)64-47)43(62)45(33(19-53)68-49)69-48-42(61)40(59)44(25(5)65-48)67-32-16-22(2)35(54)38(57)37(32)56/h8,21-25,27-49,53-62H,9-20H2,1-7H3.

What are the key properties of 2-[5-[3,4-dihydroxy-6-methyl-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

2-[5-[3,4-dihydroxy-6-methyl-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1013.22 g/mol, XLogP of 0.76, 9 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3,4-dihydroxy-6-methyl-5-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162991959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).