[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate

C40H66O6 — CID 102595458

About [2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate

[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate (PubChem CID 102595458) has the molecular formula C40H66O6 and a molecular weight of 642.96 g/mol. Its IUPAC name is [2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate
• PubChem CID: 102595458
• Molecular Formula: C40H66O6
• Molecular Weight: 642.96 g/mol
• Exact Mass: 642.49
• IUPAC Name: [2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate
• SMILES: C=C[C@]1(C)C[C@@H](OC(=O)COC(=O)CCCCCCC/C=C/CCCCCCCC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C40H66O6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(42)45-29-35(43)46-33-28-38(5,8-2)37(44)31(4)40-26-24-30(3)39(33,6)36(40)32(41)25-27-40/h8,15-16,30-31,33,36-37,44H,2,7,9-14,17-29H2,1,3-6H3/b16-15+/t30-,31+,33-,36+,37+,38-,39+,40+/m1/s1
• InChIKey: XYJHBXDYTIIGGT-JEJHTEQMSA-N
• XLogP: 9.47
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.96
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate?

The IUPAC name of [2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate (CID 102595458) is [2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate.

What is the SMILES notation for [2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate?

The canonical SMILES for [2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate is C=C[C@]1(C)C[C@@H](OC(=O)COC(=O)CCCCCCC/C=C/CCCCCCCC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.

What is the InChIKey of [2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate?

The InChIKey is XYJHBXDYTIIGGT-JEJHTEQMSA-N. The full InChI is InChI=1S/C40H66O6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(42)45-29-35(43)46-33-28-38(5,8-2)37(44)31(4)40-26-24-30(3)39(33,6)36(40)32(41)25-27-40/h8,15-16,30-31,33,36-37,44H,2,7,9-14,17-29H2,1,3-6H3/b16-15+/t30-,31+,33-,36+,37+,38-,39+,40+/m1/s1.

What are the key properties of [2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate?

[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate has a molecular weight of 642.96 g/mol, XLogP of 9.47, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate is sourced from PubChem (CID 102595458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).