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

C14H20O4 — CID 102160148

IUPAC[(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)C2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C14H20O4/c1-8-5-12(17-9(2)15)18-11-7-14(3,4)6-10(16)13(8)11/h8,12H,5-7H2,1-4H3/t8-,12-/m0/s1
InChIKeyYYVCFAPXQNWZOU-UFBFGSQYSA-N
MW252.31 g/mol
LogP2.58
Rot. Bonds1

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

[(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate (PubChem CID 102160148) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate
PubChem CID102160148
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)C2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C14H20O4/c1-8-5-12(17-9(2)15)18-11-7-14(3,4)6-10(16)13(8)11/h8,12H,5-7H2,1-4H3/t8-,12-/m0/s1
InChIKeyYYVCFAPXQNWZOU-UFBFGSQYSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
4,7,7-Trimethyl-2,3,4,6,7,8-hexahydro-5h-chromen-5-one
CID 129712624
3-ethoxy-6,8a-diethyl-7-methoxy-3,4,4a,8-tetrahydro-1H-isochromen-5-one
CID 435163
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
4,4,7,7-Tetramethyl-2,3,6,8-tetrahydrochromen-5-one
CID 13683598
(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)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate?
The IUPAC name of [(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate (CID 102160148) is [(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate.
What is the SMILES notation for [(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate?
The canonical SMILES for [(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate is CC(=O)O[C@@H]1C[C@H](C)C2=C(CC(C)(C)CC2=O)O1.
What is the InChIKey of [(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate?
The InChIKey is YYVCFAPXQNWZOU-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H20O4/c1-8-5-12(17-9(2)15)18-11-7-14(3,4)6-10(16)13(8)11/h8,12H,5-7H2,1-4H3/t8-,12-/m0/s1.
What are the key properties of [(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate?
[(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate has a molecular weight of 252.31 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate is sourced from PubChem (CID 102160148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).