3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate

C48H84O4 — CID 102439800

About 3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate

3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate (PubChem CID 102439800) has the molecular formula C48H84O4 and a molecular weight of 725.20 g/mol. Its IUPAC name is 3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate.

Molecular Properties

• Compound Name: 3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate
• PubChem CID: 102439800
• Molecular Formula: C48H84O4
• Molecular Weight: 725.20 g/mol
• Exact Mass: 724.64
• IUPAC Name: 3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCC[C@@H]1/C(=C(\C)C=O)CC[C@](C)(O)[C@@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C48H84O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34-46(50)52-38-27-33-45-44(43(6)39-49)35-37-48(8,51)47(45,7)36-26-32-42(5)31-25-30-41(4)29-24-28-40(2)3/h28,30,32,39,45,51H,9-27,29,31,33-38H2,1-8H3/b41-30+,42-32+,44-43+/t45-,47+,48+/m1/s1
• InChIKey: KTABKJISIAZVPS-NCORHFMPSA-N
• XLogP: 14.45
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 30
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.20
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate?

The IUPAC name of 3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate (CID 102439800) is 3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate.

What is the SMILES notation for 3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate?

The canonical SMILES for 3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCC[C@@H]1/C(=C(\C)C=O)CC[C@](C)(O)[C@@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.

What is the InChIKey of 3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate?

The InChIKey is KTABKJISIAZVPS-NCORHFMPSA-N. The full InChI is InChI=1S/C48H84O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34-46(50)52-38-27-33-45-44(43(6)39-49)35-37-48(8,51)47(45,7)36-26-32-42(5)31-25-30-41(4)29-24-28-40(2)3/h28,30,32,39,45,51H,9-27,29,31,33-38H2,1-8H3/b41-30+,42-32+,44-43+/t45-,47+,48+/m1/s1.

What are the key properties of 3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate?

3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate has a molecular weight of 725.20 g/mol, XLogP of 14.45, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate is sourced from PubChem (CID 102439800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).