[(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate

C13H20O2 — CID 10262476

IUPAC[(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)OC1=CC[C@@]2(C)CCCC[C@H]2C1
InChIInChI=1S/C13H20O2/c1-10(14)15-12-6-8-13(2)7-4-3-5-11(13)9-12/h6,11H,3-5,7-9H2,1-2H3/t11-,13+/m0/s1
InChIKeySBZIMDLJFSVSJR-WCQYABFASA-N
MW208.30 g/mol
LogP3.42
Rot. Bonds1

About [(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate

[(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 10262476) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID10262476
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name[(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)OC1=CC[C@@]2(C)CCCC[C@H]2C1
InChIInChI=1S/C13H20O2/c1-10(14)15-12-6-8-13(2)7-4-3-5-11(13)9-12/h6,11H,3-5,7-9H2,1-2H3/t11-,13+/m0/s1
InChIKeySBZIMDLJFSVSJR-WCQYABFASA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate with MolForge

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Related Compounds

cyclopenten-1-yl acetate
CID 4640893
[(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 68990111
(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate
CID 59051389
(1-cyclohexylcyclopentyl) acetate
CID 12039389
(1-methylcyclopentyl)cyclohexane
CID 13217819
(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 71361825
[(5R,7R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 99571892
(3-methylcycloocten-1-yl) acetate
CID 73165739
[(3R,5S,8R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125028275
methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
CID 11954660
[(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate
CID 102408747
(3-tert-butylcyclohexen-1-yl) acetate
CID 12692083

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate (CID 10262476) is [(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate is CC(=O)OC1=CC[C@@]2(C)CCCC[C@H]2C1.
What is the InChIKey of [(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is SBZIMDLJFSVSJR-WCQYABFASA-N. The full InChI is InChI=1S/C13H20O2/c1-10(14)15-12-6-8-13(2)7-4-3-5-11(13)9-12/h6,11H,3-5,7-9H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of [(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate?
[(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 208.30 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 10262476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).