[(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate

C12H15NO4 — CID 919282

IUPAC[(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)c2c(C)noc2CC1(C)C
InChIInChI=1S/C12H15NO4/c1-6-9-8(17-13-6)5-12(3,4)11(10(9)15)16-7(2)14/h11H,5H2,1-4H3/t11-/m1/s1
InChIKeyPTTLSSYGYPMXGX-LLVKDONJSA-N
MW237.25 g/mol
LogP1.68
Rot. Bonds1

About [(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate

[(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate (PubChem CID 919282) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is [(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate.

Molecular Properties

Compound Name[(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate
PubChem CID919282
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name[(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)c2c(C)noc2CC1(C)C
InChIInChI=1S/C12H15NO4/c1-6-9-8(17-13-6)5-12(3,4)11(10(9)15)16-7(2)14/h11H,5H2,1-4H3/t11-/m1/s1
InChIKeyPTTLSSYGYPMXGX-LLVKDONJSA-N
XLogP1.68
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate
CID 5407253
(1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate
CID 155801794
[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate
CID 71394308
[(3R)-2,2-dimethyl-4-oxoazetidin-3-yl] acetate
CID 59991126
[(4S,4aR,5R,6R,8aR)-4-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 102597113
[(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate
CID 90662154
[(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate
CID 102118234
(3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-10-yl) acetate
CID 74432106
(3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate
CID 10108166
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate
CID 66651476
(6-acetyloxycyclodecyl) acetate
CID 539578
(2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate
CID 13013140

Frequently Asked Questions

What is the IUPAC name of [(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate?
The IUPAC name of [(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate (CID 919282) is [(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate.
What is the SMILES notation for [(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate?
The canonical SMILES for [(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate is CC(=O)O[C@@H]1C(=O)c2c(C)noc2CC1(C)C.
What is the InChIKey of [(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate?
The InChIKey is PTTLSSYGYPMXGX-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO4/c1-6-9-8(17-13-6)5-12(3,4)11(10(9)15)16-7(2)14/h11H,5H2,1-4H3/t11-/m1/s1.
What are the key properties of [(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate?
[(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate has a molecular weight of 237.25 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate is sourced from PubChem (CID 919282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).