[(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate

C16H24O4 — CID 102160149

IUPAC[(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate
SMILESCCC[C@H]1C[C@@H](OC(C)=O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H24O4/c1-5-6-11-7-14(19-10(2)17)20-13-9-16(3,4)8-12(18)15(11)13/h11,14H,5-9H2,1-4H3/t11-,14-/m0/s1
InChIKeyNVTOXXKWMZBSHI-FZMZJTMJSA-N
MW280.36 g/mol
LogP3.36
Rot. Bonds3

About [(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate

[(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate (PubChem CID 102160149) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is [(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate
PubChem CID102160149
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name[(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate
SMILESCCC[C@H]1C[C@@H](OC(C)=O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H24O4/c1-5-6-11-7-14(19-10(2)17)20-13-9-16(3,4)8-12(18)15(11)13/h11,14H,5-9H2,1-4H3/t11-,14-/m0/s1
InChIKeyNVTOXXKWMZBSHI-FZMZJTMJSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate with MolForge

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Related Compounds

2,4-Di(butan-2-yl)-7,7-dimethyl-4,6,7,8-tetrahydro-2H,5H-1,3-benzodioxin-5-one
CID 45074551
(4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396312
(4R)-2-hydroxy-7,7-dimethyl-4-propyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396313
3-ethoxy-6,8a-diethyl-7-methoxy-3,4,4a,8-tetrahydro-1H-isochromen-5-one
CID 435163
Ethyl 1,2,3,4,5,6,7,8-octahydro-9-methyl-1,8-dioxo-xanthen-9-yl acetate
CID 620866
2-Ethoxy-7,7-dimethyl-2,3,4,6,7,8-hexahydro-5H-1-benzopyran-5-one
CID 13218025
2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 15783055
(6,6-Dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-yl) acetate
CID 15500978
3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one
CID 70199654
2-Ethoxy-4-ethyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90110539
2-Ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90110972
2-Ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90111636

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate?
The IUPAC name of [(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate (CID 102160149) is [(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate.
What is the SMILES notation for [(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate?
The canonical SMILES for [(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate is CCC[C@H]1C[C@@H](OC(C)=O)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of [(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate?
The InChIKey is NVTOXXKWMZBSHI-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-6-11-7-14(19-10(2)17)20-13-9-16(3,4)8-12(18)15(11)13/h11,14H,5-9H2,1-4H3/t11-,14-/m0/s1.
What are the key properties of [(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate?
[(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate has a molecular weight of 280.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate is sourced from PubChem (CID 102160149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).