[(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate

C11H14O2 — CID 98162364

IUPAC[(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H]2C=CC[C@@H]1C=C2
InChIInChI=1S/C11H14O2/c1-8(12)13-7-11-9-3-2-4-10(11)6-5-9/h2-3,5-6,9-11H,4,7H2,1H3/t9-,10-,11+/m1/s1
InChIKeyXNYZUMRJIKWRIE-MXWKQRLJSA-N
MW178.23 g/mol
LogP1.93
Rot. Bonds2

About [(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate

[(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate (PubChem CID 98162364) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is [(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate.

Molecular Properties

Compound Name[(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate
PubChem CID98162364
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name[(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H]2C=CC[C@@H]1C=C2
InChIInChI=1S/C11H14O2/c1-8(12)13-7-11-9-3-2-4-10(11)6-5-9/h2-3,5-6,9-11H,4,7H2,1H3/t9-,10-,11+/m1/s1
InChIKeyXNYZUMRJIKWRIE-MXWKQRLJSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.93
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

[(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate
CID 71416773
[(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate
CID 100895939
(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate
CID 90889510
cyclopropylmethyl acetate
CID 538333
[(2Z,4E,6Z,8E)-cyclonona-2,4,6,8-tetraen-1-yl]methyl acetate
CID 121011443
2-[(1R,4R,5S)-5-(acetyloxymethyl)-4-methylcyclopent-2-en-1-yl]acetic acid
CID 102302499
[(1S,4R)-4-(aminomethyl)cyclopent-2-en-1-yl]methyl acetate
CID 10877544
[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate
CID 15273291
[(2S,6S)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 155075905
[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 101050885
[(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate
CID 54753198
[(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate
CID 102424362

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate?
The IUPAC name of [(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate (CID 98162364) is [(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate.
What is the SMILES notation for [(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate?
The canonical SMILES for [(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate is CC(=O)OC[C@H]1[C@@H]2C=CC[C@@H]1C=C2.
What is the InChIKey of [(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate?
The InChIKey is XNYZUMRJIKWRIE-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H14O2/c1-8(12)13-7-11-9-3-2-4-10(11)6-5-9/h2-3,5-6,9-11H,4,7H2,1H3/t9-,10-,11+/m1/s1.
What are the key properties of [(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate?
[(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate has a molecular weight of 178.23 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate is sourced from PubChem (CID 98162364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).