[(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate

C18H28O3 — CID 102121010

IUPAC[(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate
SMILESCC1=C2CCCC[C@@]2(C)C[C@@H](OC(=O)CC(C)(C)C)C1=O
InChIInChI=1S/C18H28O3/c1-12-13-8-6-7-9-18(13,5)10-14(16(12)20)21-15(19)11-17(2,3)4/h14H,6-11H2,1-5H3/t14-,18+/m1/s1
InChIKeyXQXZFHOOAQPQCV-KDOFPFPSSA-N
MW292.42 g/mol
LogP4.20
Rot. Bonds2

About [(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate

[(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate (PubChem CID 102121010) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is [(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate
PubChem CID102121010
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name[(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate
SMILESCC1=C2CCCC[C@@]2(C)C[C@@H](OC(=O)CC(C)(C)C)C1=O
InChIInChI=1S/C18H28O3/c1-12-13-8-6-7-9-18(13,5)10-14(16(12)20)21-15(19)11-17(2,3)4/h14H,6-11H2,1-5H3/t14-,18+/m1/s1
InChIKeyXQXZFHOOAQPQCV-KDOFPFPSSA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate?
The IUPAC name of [(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate (CID 102121010) is [(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate is CC1=C2CCCC[C@@]2(C)C[C@@H](OC(=O)CC(C)(C)C)C1=O.
What is the InChIKey of [(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate?
The InChIKey is XQXZFHOOAQPQCV-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H28O3/c1-12-13-8-6-7-9-18(13,5)10-14(16(12)20)21-15(19)11-17(2,3)4/h14H,6-11H2,1-5H3/t14-,18+/m1/s1.
What are the key properties of [(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate?
[(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate has a molecular weight of 292.42 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 102121010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).