[(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate

C14H18O3 — CID 138982997

IUPAC[(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate
SMILESCC(=O)OC1=C(C)[C@@H]2CC(=O)C=C[C@]2(C)CC1
InChIInChI=1S/C14H18O3/c1-9-12-8-11(16)4-6-14(12,3)7-5-13(9)17-10(2)15/h4,6,12H,5,7-8H2,1-3H3/t12-,14+/m0/s1
InChIKeyORWCAHPBSIEZLJ-GXTWGEPZSA-N
MW234.29 g/mol
LogP2.77
Rot. Bonds1

About [(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate

[(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate (PubChem CID 138982997) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is [(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate
PubChem CID138982997
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name[(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate
SMILESCC(=O)OC1=C(C)[C@@H]2CC(=O)C=C[C@]2(C)CC1
InChIInChI=1S/C14H18O3/c1-9-12-8-11(16)4-6-14(12,3)7-5-13(9)17-10(2)15/h4,6,12H,5,7-8H2,1-3H3/t12-,14+/m0/s1
InChIKeyORWCAHPBSIEZLJ-GXTWGEPZSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate?
The IUPAC name of [(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate (CID 138982997) is [(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate is CC(=O)OC1=C(C)[C@@H]2CC(=O)C=C[C@]2(C)CC1.
What is the InChIKey of [(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate?
The InChIKey is ORWCAHPBSIEZLJ-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H18O3/c1-9-12-8-11(16)4-6-14(12,3)7-5-13(9)17-10(2)15/h4,6,12H,5,7-8H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of [(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate?
[(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate has a molecular weight of 234.29 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 138982997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).