[(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate

C18H26O3 — CID 135013041

IUPAC[(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
SMILESCC(=O)O[C@@H]1C(C=C(C)C)=CC2C=CC1C2OC(C)(C)C
InChIInChI=1S/C18H26O3/c1-11(2)9-14-10-13-7-8-15(16(14)20-12(3)19)17(13)21-18(4,5)6/h7-10,13,15-17H,1-6H3/t13?,15?,16-,17?/m1/s1
InChIKeyGYOCXMWSYCLRPY-XOJNLIDHSA-N
MW290.40 g/mol
LogP3.81
Rot. Bonds3

About [(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate

[(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate (PubChem CID 135013041) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is [(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate.

Molecular Properties

Compound Name[(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
PubChem CID135013041
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name[(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
SMILESCC(=O)O[C@@H]1C(C=C(C)C)=CC2C=CC1C2OC(C)(C)C
InChIInChI=1S/C18H26O3/c1-11(2)9-14-10-13-7-8-15(16(14)20-12(3)19)17(13)21-18(4,5)6/h7-10,13,15-17H,1-6H3/t13?,15?,16-,17?/m1/s1
InChIKeyGYOCXMWSYCLRPY-XOJNLIDHSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.81
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

2-Cyclohexen-1-ol, 5-methylene-6-(1-methylethenyl)-, acetate, (1S-cis)-
CID 208438
[(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate
CID 162955119
(2S,4R)-p-Mentha-1(7),5-dien-2-ol acetate
CID 101413668
[(1R,4E,7R,8Z,10E,14R)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-yl] acetate
CID 155524348
[(1R,4E,7S,8Z,10E,14R)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-yl] acetate
CID 14137993
[(1S,2E,6E,10E,12E)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate
CID 21603116
(5,9,13-Trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate
CID 73177237
3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one
CID 71439031
[(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate
CID 71726275
[(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate
CID 102105211
[(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate
CID 135012891
[3-(Cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
CID 135038307

Frequently Asked Questions

What is the IUPAC name of [(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
The IUPAC name of [(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate (CID 135013041) is [(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate.
What is the SMILES notation for [(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
The canonical SMILES for [(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate is CC(=O)O[C@@H]1C(C=C(C)C)=CC2C=CC1C2OC(C)(C)C.
What is the InChIKey of [(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
The InChIKey is GYOCXMWSYCLRPY-XOJNLIDHSA-N. The full InChI is InChI=1S/C18H26O3/c1-11(2)9-14-10-13-7-8-15(16(14)20-12(3)19)17(13)21-18(4,5)6/h7-10,13,15-17H,1-6H3/t13?,15?,16-,17?/m1/s1.
What are the key properties of [(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
[(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate has a molecular weight of 290.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate is sourced from PubChem (CID 135013041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).