(4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one

C13H20O3 — CID 102396312

IUPAC(4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
SMILESCC[C@@H]1CC(O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H20O3/c1-4-8-5-11(15)16-10-7-13(2,3)6-9(14)12(8)10/h8,11,15H,4-7H2,1-3H3/t8-,11?/m1/s1
InChIKeyXKQPUUYTKKSRJF-RZZZFEHKSA-N
MW224.30 g/mol
LogP2.39
Rot. Bonds1

About (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one

(4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one (PubChem CID 102396312) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one.

Molecular Properties

Compound Name(4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
PubChem CID102396312
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
SMILESCC[C@@H]1CC(O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H20O3/c1-4-8-5-11(15)16-10-7-13(2,3)6-9(14)12(8)10/h8,11,15H,4-7H2,1-3H3/t8-,11?/m1/s1
InChIKeyXKQPUUYTKKSRJF-RZZZFEHKSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one with MolForge

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Related Compounds

2-Hydroxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 130150914
(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
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
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
2-Ethoxy-4,4,7,7-tetramethyl-2,3,6,8-tetrahydrochromen-5-one
CID 90111731
2-Butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112481

Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The IUPAC name of (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one (CID 102396312) is (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one.
What is the SMILES notation for (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The canonical SMILES for (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one is CC[C@@H]1CC(O)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The InChIKey is XKQPUUYTKKSRJF-RZZZFEHKSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-8-5-11(15)16-10-7-13(2,3)6-9(14)12(8)10/h8,11,15H,4-7H2,1-3H3/t8-,11?/m1/s1.
What are the key properties of (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
(4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one has a molecular weight of 224.30 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one is sourced from PubChem (CID 102396312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).