(4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one

C12H18O2 — CID 170742866

IUPAC(4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCC[C@H]1CC(C)OC2=C1C(=O)CCC2
InChIInChI=1S/C12H18O2/c1-3-9-7-8(2)14-11-6-4-5-10(13)12(9)11/h8-9H,3-7H2,1-2H3/t8?,9-/m0/s1
InChIKeyHHLYMZOIDNNPRS-GKAPJAKFSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds1

About (4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one

(4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 170742866) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name(4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID170742866
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCC[C@H]1CC(C)OC2=C1C(=O)CCC2
InChIInChI=1S/C12H18O2/c1-3-9-7-8(2)14-11-6-4-5-10(13)12(9)11/h8-9H,3-7H2,1-2H3/t8?,9-/m0/s1
InChIKeyHHLYMZOIDNNPRS-GKAPJAKFSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742908
(2S,4R)-2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 129386911
(2R,4R)-2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 129386913
2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 12641304
2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112481
(4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 125477096
2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 15618513
9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 10682779
2-ethyl-1,3-dioxocane-4,8-dione
CID 154262703
(3S)-3-(hydroxymethyl)-5-methyloxolan-2-one
CID 70587872
(1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one
CID 11469555
2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 144612333

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of (4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one (CID 170742866) is (4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for (4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for (4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one is CC[C@H]1CC(C)OC2=C1C(=O)CCC2.
What is the InChIKey of (4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is HHLYMZOIDNNPRS-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-9-7-8(2)14-11-6-4-5-10(13)12(9)11/h8-9H,3-7H2,1-2H3/t8?,9-/m0/s1.
What are the key properties of (4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
(4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 194.27 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 170742866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).