[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate

C12H18O2 — CID 165352818

IUPAC[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2CCCC[C@@H]2CC1
InChIInChI=1S/C12H18O2/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h8,10,12H,2-7H2,1H3/t10-,12+/m1/s1
InChIKeyHNSUAEWSJXPLHE-PWSUYJOCSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds1

About [(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate

[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate (PubChem CID 165352818) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate
PubChem CID165352818
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2CCCC[C@@H]2CC1
InChIInChI=1S/C12H18O2/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h8,10,12H,2-7H2,1H3/t10-,12+/m1/s1
InChIKeyHNSUAEWSJXPLHE-PWSUYJOCSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carvyl acetate
CID 7335
Perillyl acetate
CID 61780
Carvyl propionate, (+-)-
CID 7336
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
Carvyl acetate, (1S,5R)-
CID 81505
Menthadienyl acetate
CID 524461
Carvyl acetate, (1S,5S)-
CID 81544
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-trans)-
CID 6951358
2-Cyclohexen-1-ol, 5-methylene-6-(1-methylethenyl)-, acetate, (1S-cis)-
CID 208438
(-)-Carvyl acetate
CID 11964245
Butanoic acid, 2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl ester
CID 16205868

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate (CID 165352818) is [(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate is CC(=O)O[C@@H]1C=C2CCCC[C@@H]2CC1.
What is the InChIKey of [(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate?
The InChIKey is HNSUAEWSJXPLHE-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h8,10,12H,2-7H2,1H3/t10-,12+/m1/s1.
What are the key properties of [(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate?
[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate has a molecular weight of 194.27 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 165352818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).