[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate

C12H18O3 — CID 70641861

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate
SMILESCOC(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C12H18O3/c1-12(2)9-5-4-8(10(12)6-9)7-15-11(13)14-3/h4,9-10H,5-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyXVTRWUAMSIDFPP-UWVGGRQHSA-N
MW210.27 g/mol
LogP2.76
Rot. Bonds2

About [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate (PubChem CID 70641861) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate
PubChem CID70641861
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate
SMILESCOC(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C12H18O3/c1-12(2)9-5-4-8(10(12)6-9)7-15-11(13)14-3/h4,9-10H,5-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyXVTRWUAMSIDFPP-UWVGGRQHSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Myrtenyl isovalerate
CID 5319992
Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, 2-formate
CID 6429195
Myrtenyl acetate
CID 11435490
Myrtenyl-2-methylbutyrate
CID 90424408
(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate
CID 61262
(-)-Myrtenyl acetate
CID 12635160
Myrtenyl methyl ether
CID 15775107
Verbenyl acetate
CID 118088
Myrtenyl isobutyrate
CID 119853
trans-Verbenyl acetate
CID 6428417
cis-Verbenyl acetate
CID 6427494
[(2S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
CID 12988039

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate (CID 70641861) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate is COC(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate?
The InChIKey is XVTRWUAMSIDFPP-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18O3/c1-12(2)9-5-4-8(10(12)6-9)7-15-11(13)14-3/h4,9-10H,5-7H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate has a molecular weight of 210.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl methyl carbonate is sourced from PubChem (CID 70641861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).