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

C40H56O8 — CID 166634358

IUPAC2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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)OCCOCCOCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C40H56O8/c1-26(32-8-9-39(3)23-33-27(2)16-35(42)38(33)31(25-41)5-6-34(32)39)4-7-36(43)47-14-12-45-10-11-46-13-15-48-37(44)24-40-20-28-17-29(21-40)19-30(18-28)22-40/h4-5,7,16,25-26,28-30,32-34,38H,6,8-15,17-24H2,1-3H3/b7-4+,31-5-/t26-,28?,29?,30?,32+,33+,34-,38-,39+,40?/m0/s1
InChIKeyVBLODTVOZXEVKD-HGRYNMEDSA-N
MW664.88 g/mol
LogP6.62
Rot. Bonds15

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

2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 166634358) has the molecular formula C40H56O8 and a molecular weight of 664.88 g/mol. Its IUPAC name is 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 Name2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 CID166634358
Molecular FormulaC40H56O8
Molecular Weight664.88 g/mol
Exact Mass664.40
IUPAC Name2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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)OCCOCCOCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C40H56O8/c1-26(32-8-9-39(3)23-33-27(2)16-35(42)38(33)31(25-41)5-6-34(32)39)4-7-36(43)47-14-12-45-10-11-46-13-15-48-37(44)24-40-20-28-17-29(21-40)19-30(18-28)22-40/h4-5,7,16,25-26,28-30,32-34,38H,6,8-15,17-24H2,1-3H3/b7-4+,31-5-/t26-,28?,29?,30?,32+,33+,34-,38-,39+,40?/m0/s1
InChIKeyVBLODTVOZXEVKD-HGRYNMEDSA-N
XLogP6.62
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.88
LogP ≤ 56.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 166634358) is 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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)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 (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 VBLODTVOZXEVKD-HGRYNMEDSA-N. The full InChI is InChI=1S/C40H56O8/c1-26(32-8-9-39(3)23-33-27(2)16-35(42)38(33)31(25-41)5-6-34(32)39)4-7-36(43)47-14-12-45-10-11-46-13-15-48-37(44)24-40-20-28-17-29(21-40)19-30(18-28)22-40/h4-5,7,16,25-26,28-30,32-34,38H,6,8-15,17-24H2,1-3H3/b7-4+,31-5-/t26-,28?,29?,30?,32+,33+,34-,38-,39+,40?/m0/s1.
What are the key properties of 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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?
2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (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 664.88 g/mol, XLogP of 6.62, 15 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 (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 166634358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).