methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate

C48H64O6S2 — CID 146341443

About methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate

methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate (PubChem CID 146341443) has the molecular formula C48H64O6S2 and a molecular weight of 801.17 g/mol. Its IUPAC name is methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate
• PubChem CID: 146341443
• Molecular Formula: C48H64O6S2
• Molecular Weight: 801.17 g/mol
• Exact Mass: 800.41
• IUPAC Name: methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate
• SMILES: COC(=O)C(C)SC1CC(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(=O)C(SC(C)C(=O)OC)CC2(C)C)=C(C)C1=O
• InChI: InChI=1S/C48H64O6S2/c1-31(21-17-23-33(3)25-27-39-35(5)43(49)41(29-47(39,9)10)55-37(7)45(51)53-13)19-15-16-20-32(2)22-18-24-34(4)26-28-40-36(6)44(50)42(30-48(40,11)12)56-38(8)46(52)54-14/h15-28,37-38,41-42H,29-30H2,1-14H3/b16-15+,21-17+,22-18+,27-25+,28-26+,31-19+,32-20+,33-23+,34-24+
• InChIKey: ANJJIQWYJVRTBQ-HNEYHVIBSA-N
• XLogP: 11.51
• TPSA: 86.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.17
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate?

The IUPAC name of methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate (CID 146341443) is methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate.

What is the SMILES notation for methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate?

The canonical SMILES for methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate is COC(=O)C(C)SC1CC(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(=O)C(SC(C)C(=O)OC)CC2(C)C)=C(C)C1=O.

What is the InChIKey of methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate?

The InChIKey is ANJJIQWYJVRTBQ-HNEYHVIBSA-N. The full InChI is InChI=1S/C48H64O6S2/c1-31(21-17-23-33(3)25-27-39-35(5)43(49)41(29-47(39,9)10)55-37(7)45(51)53-13)19-15-16-20-32(2)22-18-24-34(4)26-28-40-36(6)44(50)42(30-48(40,11)12)56-38(8)46(52)54-14/h15-28,37-38,41-42H,29-30H2,1-14H3/b16-15+,21-17+,22-18+,27-25+,28-26+,31-19+,32-20+,33-23+,34-24+.

What are the key properties of methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate?

methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate has a molecular weight of 801.17 g/mol, XLogP of 11.51, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate is sourced from PubChem (CID 146341443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).