8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate

C42H60O6 — CID 166632451

IUPAC8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
SMILESCC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=C/C(=O)OCCCCCCCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C42H60O6/c1-28(34-14-15-41(3)25-35-29(2)18-37(44)40(35)33(27-43)11-12-36(34)41)10-13-38(45)47-16-8-6-4-5-7-9-17-48-39(46)26-42-22-30-19-31(23-42)21-32(20-30)24-42/h10-11,13,18,27-28,30-32,34-36,40H,4-9,12,14-17,19-26H2,1-3H3/b13-10+,33-11-/t28-,30?,31?,32?,34+,35+,36-,40-,41+,42?/m0/s1
InChIKeyVWYRSVKNHJOHLM-CEVZBYKASA-N
MW660.94 g/mol
LogP8.93
Rot. Bonds15

About 8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate

8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate (PubChem CID 166632451) has the molecular formula C42H60O6 and a molecular weight of 660.94 g/mol. Its IUPAC name is 8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate.

Molecular Properties

Compound Name8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
PubChem CID166632451
Molecular FormulaC42H60O6
Molecular Weight660.94 g/mol
Exact Mass660.44
IUPAC Name8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
SMILESCC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=C/C(=O)OCCCCCCCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C42H60O6/c1-28(34-14-15-41(3)25-35-29(2)18-37(44)40(35)33(27-43)11-12-36(34)41)10-13-38(45)47-16-8-6-4-5-7-9-17-48-39(46)26-42-22-30-19-31(23-42)21-32(20-30)24-42/h10-11,13,18,27-28,30-32,34-36,40H,4-9,12,14-17,19-26H2,1-3H3/b13-10+,33-11-/t28-,30?,31?,32?,34+,35+,36-,40-,41+,42?/m0/s1
InChIKeyVWYRSVKNHJOHLM-CEVZBYKASA-N
XLogP8.93
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.94
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate?
The IUPAC name of 8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate (CID 166632451) is 8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate.
What is the SMILES notation for 8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate?
The canonical SMILES for 8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate is CC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=C/C(=O)OCCCCCCCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12.
What is the InChIKey of 8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate?
The InChIKey is VWYRSVKNHJOHLM-CEVZBYKASA-N. The full InChI is InChI=1S/C42H60O6/c1-28(34-14-15-41(3)25-35-29(2)18-37(44)40(35)33(27-43)11-12-36(34)41)10-13-38(45)47-16-8-6-4-5-7-9-17-48-39(46)26-42-22-30-19-31(23-42)21-32(20-30)24-42/h10-11,13,18,27-28,30-32,34-36,40H,4-9,12,14-17,19-26H2,1-3H3/b13-10+,33-11-/t28-,30?,31?,32?,34+,35+,36-,40-,41+,42?/m0/s1.
What are the key properties of 8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate?
8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate has a molecular weight of 660.94 g/mol, XLogP of 8.93, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1-adamantyl)acetyl]oxyoctyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate is sourced from PubChem (CID 166632451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).