2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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

C42H58O8 — CID 166625888

IUPAC2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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)OCCOCCOCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C42H58O8/c1-28(34-10-11-41(3)25-35-29(2)18-37(44)40(35)33(27-43)8-9-36(34)41)6-4-5-7-38(45)49-16-14-47-12-13-48-15-17-50-39(46)26-42-22-30-19-31(23-42)21-32(20-30)24-42/h4-8,18,27-28,30-32,34-36,40H,9-17,19-26H2,1-3H3/b6-4-,7-5-,33-8-/t28-,30?,31?,32?,34+,35+,36-,40-,41+,42?/m0/s1
InChIKeyOHIAKWRVZSAESN-IFTCCTFLSA-N
MW690.92 g/mol
LogP7.17
Rot. Bonds16

About 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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

2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 166625888) has the molecular formula C42H58O8 and a molecular weight of 690.92 g/mol. Its IUPAC name is 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 Name2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 CID166625888
Molecular FormulaC42H58O8
Molecular Weight690.92 g/mol
Exact Mass690.41
IUPAC Name2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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)OCCOCCOCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C42H58O8/c1-28(34-10-11-41(3)25-35-29(2)18-37(44)40(35)33(27-43)8-9-36(34)41)6-4-5-7-38(45)49-16-14-47-12-13-48-15-17-50-39(46)26-42-22-30-19-31(23-42)21-32(20-30)24-42/h4-8,18,27-28,30-32,34-36,40H,9-17,19-26H2,1-3H3/b6-4-,7-5-,33-8-/t28-,30?,31?,32?,34+,35+,36-,40-,41+,42?/m0/s1
InChIKeyOHIAKWRVZSAESN-IFTCCTFLSA-N
XLogP7.17
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 166625888) is 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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)OCCOCCOCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12.
What is the InChIKey of 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 OHIAKWRVZSAESN-IFTCCTFLSA-N. The full InChI is InChI=1S/C42H58O8/c1-28(34-10-11-41(3)25-35-29(2)18-37(44)40(35)33(27-43)8-9-36(34)41)6-4-5-7-38(45)49-16-14-47-12-13-48-15-17-50-39(46)26-42-22-30-19-31(23-42)21-32(20-30)24-42/h4-8,18,27-28,30-32,34-36,40H,9-17,19-26H2,1-3H3/b6-4-,7-5-,33-8-/t28-,30?,31?,32?,34+,35+,36-,40-,41+,42?/m0/s1.
What are the key properties of 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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?
2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 690.92 g/mol, XLogP of 7.17, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 166625888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).