3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one

C12H18O3 — CID 135002621

IUPAC3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
SMILESCC(=O)CC1CC2CCCCC2OC1=O
InChIInChI=1S/C12H18O3/c1-8(13)6-10-7-9-4-2-3-5-11(9)15-12(10)14/h9-11H,2-7H2,1H3
InChIKeyHFKFOBIUUJZLEH-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds2

About 3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one

3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (PubChem CID 135002621) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.

Molecular Properties

Compound Name3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
PubChem CID135002621
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
SMILESCC(=O)CC1CC2CCCCC2OC1=O
InChIInChI=1S/C12H18O3/c1-8(13)6-10-7-9-4-2-3-5-11(9)15-12(10)14/h9-11H,2-7H2,1H3
InChIKeyHFKFOBIUUJZLEH-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Octahydrocoumarin
CID 20487
10-Methyldodecan-5-olide
CID 21778196
8-Methyloctahydrocoumarin
CID 565323
Invictolide
CID 190558
(4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
CID 44294801
(4aS,7R,8aR)-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
CID 44433592
(3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one
CID 13494127
3,6,7-Tri-epi-invictolide
CID 13494133
Chermesiterpenoid B
CID 156581947
Octahydrocoumarin, trans-(+)-
CID 15560820
(4s,5s)-4-Methyl-5-decanolide
CID 11194730
3,6-Diethyltetrahydro-2H-pyran-2-one
CID 11309642

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The IUPAC name of 3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (CID 135002621) is 3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.
What is the SMILES notation for 3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The canonical SMILES for 3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is CC(=O)CC1CC2CCCCC2OC1=O.
What is the InChIKey of 3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The InChIKey is HFKFOBIUUJZLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(13)6-10-7-9-4-2-3-5-11(9)15-12(10)14/h9-11H,2-7H2,1H3.
What are the key properties of 3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is sourced from PubChem (CID 135002621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).