[(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

C48H64O8 — CID 14631350

About [(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

[(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (PubChem CID 14631350) has the molecular formula C48H64O8 and a molecular weight of 769.03 g/mol. Its IUPAC name is [(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
• PubChem CID: 14631350
• Molecular Formula: C48H64O8
• Molecular Weight: 769.03 g/mol
• Exact Mass: 768.46
• IUPAC Name: [(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
• SMILES: CC(=O)O[C@H]1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)CC2(C)C)=C(C)[C@@H]1OC(C)=O
• InChI: InChI=1S/C48H64O8/c1-31(21-17-23-33(3)25-27-41-35(5)45(55-39(9)51)43(53-37(7)49)29-47(41,11)12)19-15-16-20-32(2)22-18-24-34(4)26-28-42-36(6)46(56-40(10)52)44(54-38(8)50)30-48(42,13)14/h15-28,43-46H,29-30H2,1-14H3/b16-15+,21-17+,22-18+,27-25+,28-26+,31-19+,32-20+,33-23+,34-24+/t43-,44-,45-,46-/m0/s1
• InChIKey: IECVURKVALWBHW-OAJIXJQISA-N
• XLogP: 10.77
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.03
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?

The IUPAC name of [(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (CID 14631350) is [(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.

What is the SMILES notation for [(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?

The canonical SMILES for [(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is CC(=O)O[C@H]1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)CC2(C)C)=C(C)[C@@H]1OC(C)=O.

What is the InChIKey of [(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?

The InChIKey is IECVURKVALWBHW-OAJIXJQISA-N. The full InChI is InChI=1S/C48H64O8/c1-31(21-17-23-33(3)25-27-41-35(5)45(55-39(9)51)43(53-37(7)49)29-47(41,11)12)19-15-16-20-32(2)22-18-24-34(4)26-28-42-36(6)46(56-40(10)52)44(54-38(8)50)30-48(42,13)14/h15-28,43-46H,29-30H2,1-14H3/b16-15+,21-17+,22-18+,27-25+,28-26+,31-19+,32-20+,33-23+,34-24+/t43-,44-,45-,46-/m0/s1.

What are the key properties of [(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?

[(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate has a molecular weight of 769.03 g/mol, XLogP of 10.77, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 14631350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).