3-[2-(1-adamantyl)acetyl]oxypropyl (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

C39H52O6 — CID 166629654

About 3-[2-(1-adamantyl)acetyl]oxypropyl (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

3-[2-(1-adamantyl)acetyl]oxypropyl (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 166629654) has the molecular formula C39H52O6 and a molecular weight of 616.84 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)acetyl]oxypropyl (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 Name: 3-[2-(1-adamantyl)acetyl]oxypropyl (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: 166629654
• Molecular Formula: C39H52O6
• Molecular Weight: 616.84 g/mol
• Exact Mass: 616.38
• IUPAC Name: 3-[2-(1-adamantyl)acetyl]oxypropyl (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
• SMILES: 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)OCCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12
• InChI: InChI=1S/C39H52O6/c1-25(31-11-12-38(3)22-32-26(2)15-34(41)37(32)30(24-40)9-10-33(31)38)7-4-5-8-35(42)44-13-6-14-45-36(43)23-39-19-27-16-28(20-39)18-29(17-27)21-39/h4-5,7-9,15,24-25,27-29,31-33,37H,6,10-14,16-23H2,1-3H3/b7-4-,8-5-,30-9-/t25-,27?,28?,29?,31+,32+,33-,37-,38+,39?/m0/s1
• InChIKey: MYPUAFDYOHMXTP-QKUPJNMLSA-N
• XLogP: 7.53
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.84
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantyl)acetyl]oxypropyl (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 3-[2-(1-adamantyl)acetyl]oxypropyl (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 166629654) is 3-[2-(1-adamantyl)acetyl]oxypropyl (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 3-[2-(1-adamantyl)acetyl]oxypropyl (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 3-[2-(1-adamantyl)acetyl]oxypropyl (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)OCCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12.

What is the InChIKey of 3-[2-(1-adamantyl)acetyl]oxypropyl (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 MYPUAFDYOHMXTP-QKUPJNMLSA-N. The full InChI is InChI=1S/C39H52O6/c1-25(31-11-12-38(3)22-32-26(2)15-34(41)37(32)30(24-40)9-10-33(31)38)7-4-5-8-35(42)44-13-6-14-45-36(43)23-39-19-27-16-28(20-39)18-29(17-27)21-39/h4-5,7-9,15,24-25,27-29,31-33,37H,6,10-14,16-23H2,1-3H3/b7-4-,8-5-,30-9-/t25-,27?,28?,29?,31+,32+,33-,37-,38+,39?/m0/s1.

What are the key properties of 3-[2-(1-adamantyl)acetyl]oxypropyl (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?

3-[2-(1-adamantyl)acetyl]oxypropyl (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 616.84 g/mol, XLogP of 7.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1-adamantyl)acetyl]oxypropyl (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 166629654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).