[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate

C14H18O2 — CID 124895627

IUPAC[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@@H]2[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H18O2/c1-7(15)16-12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h2-3,8-14H,4-6H2,1H3/t8-,9-,10+,11+,12+,13+,14-/m0/s1
InChIKeyODYDQOOXSVNMCJ-MDRVADGTSA-N
MW218.30 g/mol
LogP2.40
Rot. Bonds1

About [(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate

[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate (PubChem CID 124895627) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is [(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
PubChem CID124895627
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@@H]2[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H18O2/c1-7(15)16-12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h2-3,8-14H,4-6H2,1H3/t8-,9-,10+,11+,12+,13+,14-/m0/s1
InChIKeyODYDQOOXSVNMCJ-MDRVADGTSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate
CID 139797076
(7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate
CID 139797062
4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate
CID 15712219
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
CID 12061826
[(1S,2S,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-3-enyl] acetate
CID 98078056
[(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
CID 98048334
15-ethoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene
CID 139711718
[(6R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
CID 89153529
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) acetate;phosphanide
CID 162013493
(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 177458663
methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 86585297

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate?
The IUPAC name of [(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate (CID 124895627) is [(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate.
What is the SMILES notation for [(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate?
The canonical SMILES for [(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate is CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@@H]2[C@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate?
The InChIKey is ODYDQOOXSVNMCJ-MDRVADGTSA-N. The full InChI is InChI=1S/C14H18O2/c1-7(15)16-12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h2-3,8-14H,4-6H2,1H3/t8-,9-,10+,11+,12+,13+,14-/m0/s1.
What are the key properties of [(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate?
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate has a molecular weight of 218.30 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate is sourced from PubChem (CID 124895627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).