[(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

C44H68O14 — CID 163072427

About [(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 163072427) has the molecular formula C44H68O14 and a molecular weight of 821.01 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• PubChem CID: 163072427
• Molecular Formula: C44H68O14
• Molecular Weight: 821.01 g/mol
• Exact Mass: 820.46
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• SMILES: CC(=O)OC(/C=C(\C)C(CC1C(C)=CCC(=O)C1(C)C)OC(C)=O)C/C=C(\C)CC[C@@H]1C(C)(C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2OC(C)=O)CC[C@@]1(C)OC(C)=O
• InChI: InChI=1S/C44H68O14/c1-24(13-16-31(53-27(4)46)21-26(3)33(54-28(5)47)22-32-25(2)15-18-36(50)42(32,8)9)14-17-35-43(10,11)37(19-20-44(35,12)58-30(7)49)57-41-40(55-29(6)48)39(52)38(51)34(23-45)56-41/h13,15,21,31-35,37-41,45,51-52H,14,16-20,22-23H2,1-12H3/b24-13+,26-21+/t31?,32?,33?,34-,35-,37-,38+,39+,40-,41+,44-/m1/s1
• InChIKey: DJIICMDZBUIHHH-RWHSBHNVSA-N
• XLogP: 5.38
• TPSA: 201.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.01
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 163072427) is [(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)OC(/C=C(\C)C(CC1C(C)=CCC(=O)C1(C)C)OC(C)=O)C/C=C(\C)CC[C@@H]1C(C)(C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2OC(C)=O)CC[C@@]1(C)OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The InChIKey is DJIICMDZBUIHHH-RWHSBHNVSA-N. The full InChI is InChI=1S/C44H68O14/c1-24(13-16-31(53-27(4)46)21-26(3)33(54-28(5)47)22-32-25(2)15-18-36(50)42(32,8)9)14-17-35-43(10,11)37(19-20-44(35,12)58-30(7)49)57-41-40(55-29(6)48)39(52)38(51)34(23-45)56-41/h13,15,21,31-35,37-41,45,51-52H,14,16-20,22-23H2,1-12H3/b24-13+,26-21+/t31?,32?,33?,34-,35-,37-,38+,39+,40-,41+,44-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

[(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 821.01 g/mol, XLogP of 5.38, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 163072427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).