[(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate

C12H16O2 — CID 98048334

IUPAC[(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C[C@@H]1[C@H]1C=CC[C@@H]21
InChIInChI=1S/C12H16O2/c1-7(13)14-12-6-8-5-11(12)10-4-2-3-9(8)10/h2,4,8-12H,3,5-6H2,1H3/t8-,9-,10-,11+,12+/m0/s1
InChIKeyBJLRAKFWOUAROE-KKJSVHSVSA-N
MW192.26 g/mol
LogP2.15
Rot. Bonds1

About [(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate

[(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate (PubChem CID 98048334) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is [(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate.

Molecular Properties

Compound Name[(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
PubChem CID98048334
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name[(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C[C@@H]1[C@H]1C=CC[C@@H]21
InChIInChI=1S/C12H16O2/c1-7(13)14-12-6-8-5-11(12)10-4-2-3-9(8)10/h2,4,8-12H,3,5-6H2,1H3/t8-,9-,10-,11+,12+/m0/s1
InChIKeyBJLRAKFWOUAROE-KKJSVHSVSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(6R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
CID 89153529
[(1S,2S,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-3-enyl] acetate
CID 98078056
4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate
CID 15712219
(1S)-9-methoxytricyclo[5.2.1.02,6]dec-3-ene
CID 118202950
(1R,2S,6S,7R)-9-ethoxytricyclo[5.2.1.02,6]dec-3-ene
CID 153454980
methanol;tricyclo[5.2.1.02,6]dec-3-ene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate
CID 157391279
2-(8-tricyclo[5.2.1.02,6]dec-4-enyloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 156509132
4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate
CID 102096680
[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 98154208
[(1S,2R,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 98154207
8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283233
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate?
The IUPAC name of [(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate (CID 98048334) is [(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate.
What is the SMILES notation for [(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate?
The canonical SMILES for [(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate is CC(=O)O[C@@H]1C[C@@H]2C[C@@H]1[C@H]1C=CC[C@@H]21.
What is the InChIKey of [(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate?
The InChIKey is BJLRAKFWOUAROE-KKJSVHSVSA-N. The full InChI is InChI=1S/C12H16O2/c1-7(13)14-12-6-8-5-11(12)10-4-2-3-9(8)10/h2,4,8-12H,3,5-6H2,1H3/t8-,9-,10-,11+,12+/m0/s1.
What are the key properties of [(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate?
[(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate has a molecular weight of 192.26 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate is sourced from PubChem (CID 98048334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).