[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate

C13H20O2 — CID 13439759

IUPAC[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H]2[C@H](C=C1C)C2(C)C
InChIInChI=1S/C13H20O2/c1-8-5-11-12(13(11,3)4)6-10(8)7-15-9(2)14/h5,10-12H,6-7H2,1-4H3/t10-,11-,12+/m0/s1
InChIKeyJKPMQDRFEWGKLS-SDDRHHMPSA-N
MW208.30 g/mol
LogP2.79
Rot. Bonds2

About [(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate

[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate (PubChem CID 13439759) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate
PubChem CID13439759
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H]2[C@H](C=C1C)C2(C)C
InChIInChI=1S/C13H20O2/c1-8-5-11-12(13(11,3)4)6-10(8)7-15-9(2)14/h5,10-12H,6-7H2,1-4H3/t10-,11-,12+/m0/s1
InChIKeyJKPMQDRFEWGKLS-SDDRHHMPSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.79
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

[(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate
CID 11905366
1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone
CID 40511718
(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate
CID 19425319
(1R,3S,6R)-4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-ol
CID 124556662
[(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate
CID 91748887
diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane
CID 10867418
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
CID 163185387
[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate
CID 101036086
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
CID 11435490
[(1R,9R,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
CID 171129643
[(1R,3Z,5R,7R,9R,10Z,12S,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
CID 162963652

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate?
The IUPAC name of [(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate (CID 13439759) is [(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate.
What is the SMILES notation for [(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate?
The canonical SMILES for [(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H]2[C@H](C=C1C)C2(C)C.
What is the InChIKey of [(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate?
The InChIKey is JKPMQDRFEWGKLS-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H20O2/c1-8-5-11-12(13(11,3)4)6-10(8)7-15-9(2)14/h5,10-12H,6-7H2,1-4H3/t10-,11-,12+/m0/s1.
What are the key properties of [(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate?
[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate has a molecular weight of 208.30 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate is sourced from PubChem (CID 13439759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).