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

C44H62O6 — CID 166634465

IUPAC8-[2-(1-adamantyl)acetyl]oxyoctyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
SMILESCC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=C\C=C/C(=O)OCCCCCCCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C44H62O6/c1-30(36-16-17-43(3)27-37-31(2)20-39(46)42(37)35(29-45)14-15-38(36)43)12-8-9-13-40(47)49-18-10-6-4-5-7-11-19-50-41(48)28-44-24-32-21-33(25-44)23-34(22-32)26-44/h8-9,12-14,20,29-30,32-34,36-38,42H,4-7,10-11,15-19,21-28H2,1-3H3/b12-8-,13-9-,35-14-/t30-,32?,33?,34?,36+,37+,38-,42-,43+,44?/m0/s1
InChIKeyOAWRGNSCMWSPOO-CPLAFNSMSA-N
MW686.97 g/mol
LogP9.48
Rot. Bonds16

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

8-[2-(1-adamantyl)acetyl]oxyoctyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate (PubChem CID 166634465) has the molecular formula C44H62O6 and a molecular weight of 686.97 g/mol. Its IUPAC name is 8-[2-(1-adamantyl)acetyl]oxyoctyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate.

Molecular Properties

Compound Name8-[2-(1-adamantyl)acetyl]oxyoctyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
PubChem CID166634465
Molecular FormulaC44H62O6
Molecular Weight686.97 g/mol
Exact Mass686.45
IUPAC Name8-[2-(1-adamantyl)acetyl]oxyoctyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
SMILESCC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=C\C=C/C(=O)OCCCCCCCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C44H62O6/c1-30(36-16-17-43(3)27-37-31(2)20-39(46)42(37)35(29-45)14-15-38(36)43)12-8-9-13-40(47)49-18-10-6-4-5-7-11-19-50-41(48)28-44-24-32-21-33(25-44)23-34(22-32)26-44/h8-9,12-14,20,29-30,32-34,36-38,42H,4-7,10-11,15-19,21-28H2,1-3H3/b12-8-,13-9-,35-14-/t30-,32?,33?,34?,36+,37+,38-,42-,43+,44?/m0/s1
InChIKeyOAWRGNSCMWSPOO-CPLAFNSMSA-N
XLogP9.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.97
LogP ≤ 59.48
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(1-adamantyl)acetyl]oxyoctyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate?
The IUPAC name of 8-[2-(1-adamantyl)acetyl]oxyoctyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate (CID 166634465) is 8-[2-(1-adamantyl)acetyl]oxyoctyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate.
What is the SMILES notation for 8-[2-(1-adamantyl)acetyl]oxyoctyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate?
The canonical SMILES for 8-[2-(1-adamantyl)acetyl]oxyoctyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate is CC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=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 (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate?
The InChIKey is OAWRGNSCMWSPOO-CPLAFNSMSA-N. The full InChI is InChI=1S/C44H62O6/c1-30(36-16-17-43(3)27-37-31(2)20-39(46)42(37)35(29-45)14-15-38(36)43)12-8-9-13-40(47)49-18-10-6-4-5-7-11-19-50-41(48)28-44-24-32-21-33(25-44)23-34(22-32)26-44/h8-9,12-14,20,29-30,32-34,36-38,42H,4-7,10-11,15-19,21-28H2,1-3H3/b12-8-,13-9-,35-14-/t30-,32?,33?,34?,36+,37+,38-,42-,43+,44?/m0/s1.
What are the key properties of 8-[2-(1-adamantyl)acetyl]oxyoctyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate?
8-[2-(1-adamantyl)acetyl]oxyoctyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate has a molecular weight of 686.97 g/mol, XLogP of 9.48, 16 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 (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate is sourced from PubChem (CID 166634465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).