methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C12H18O2 — CID 10954443

IUPACmethyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H18O2/c1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11/h4,6,9-11H,2-3,5,7-8H2,1H3/t9-,10-,11-/m1/s1
InChIKeyCUELUVAGIUYSNJ-GMTAPVOTSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds1

About methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 10954443) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID10954443
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H18O2/c1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11/h4,6,9-11H,2-3,5,7-8H2,1H3/t9-,10-,11-/m1/s1
InChIKeyCUELUVAGIUYSNJ-GMTAPVOTSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid
CID 12609373
methyl 2-(2-methoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 86175836
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
CID 102264119
dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate
CID 25224363
(4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one
CID 11521242
methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
CID 57166467
methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate
CID 45081835
methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate
CID 95434652
methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate
CID 22788693
methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate
CID 170901196
[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
CID 10621439

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 10954443) is methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is COC(=O)[C@@H]1CC=C[C@H]2CCCC[C@H]21.
What is the InChIKey of methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is CUELUVAGIUYSNJ-GMTAPVOTSA-N. The full InChI is InChI=1S/C12H18O2/c1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11/h4,6,9-11H,2-3,5,7-8H2,1H3/t9-,10-,11-/m1/s1.
What are the key properties of methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 10954443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).