[4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C41H60O19 — CID 162925517

About [4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 162925517) has the molecular formula C41H60O19 and a molecular weight of 856.91 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 162925517
• Molecular Formula: C41H60O19
• Molecular Weight: 856.91 g/mol
• Exact Mass: 856.37
• IUPAC Name: [4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: C=CC(=C)CCC=C(C)CCC(OC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)(C)O
• InChI: InChI=1S/C41H60O19/c1-13-21(2)15-14-16-22(3)17-18-32(41(11,12)49)59-39-37(55-28(9)47)36(54-27(8)46)34(31(57-39)20-51-24(5)43)60-40-38(56-29(10)48)35(53-26(7)45)33(52-25(6)44)30(58-40)19-50-23(4)42/h13,16,30-40,49H,1-2,14-15,17-20H2,3-12H3
• InChIKey: KYKGEPUYNCVSID-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 241.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.91
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 162925517) is [4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is C=CC(=C)CCC=C(C)CCC(OC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)(C)O.

What is the InChIKey of [4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is KYKGEPUYNCVSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60O19/c1-13-21(2)15-14-16-22(3)17-18-32(41(11,12)49)59-39-37(55-28(9)47)36(54-27(8)46)34(31(57-39)20-51-24(5)43)60-40-38(56-29(10)48)35(53-26(7)45)33(52-25(6)44)30(58-40)19-50-23(4)42/h13,16,30-40,49H,1-2,14-15,17-20H2,3-12H3.

What are the key properties of [4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 856.91 g/mol, XLogP of 3.01, 21 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162925517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).