(1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one

C13H22O3 — CID 11206901

IUPAC(1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one
SMILESCCC[C@@H]1OC(=O)[C@@H](C)[C@H]2CC[C@H](O2)[C@H]1C
InChIInChI=1S/C13H22O3/c1-4-5-10-8(2)11-6-7-12(15-11)9(3)13(14)16-10/h8-12H,4-7H2,1-3H3/t8-,9-,10-,11-,12+/m0/s1
InChIKeyIDOOSKYTQXTQKP-UHFZAUJKSA-N
MW226.32 g/mol
LogP2.53
Rot. Bonds2

About (1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one

(1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one (PubChem CID 11206901) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one.

Molecular Properties

Compound Name(1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one
PubChem CID11206901
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one
SMILESCCC[C@@H]1OC(=O)[C@@H](C)[C@H]2CC[C@H](O2)[C@H]1C
InChIInChI=1S/C13H22O3/c1-4-5-10-8(2)11-6-7-12(15-11)9(3)13(14)16-10/h8-12H,4-7H2,1-3H3/t8-,9-,10-,11-,12+/m0/s1
InChIKeyIDOOSKYTQXTQKP-UHFZAUJKSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Trihomononactic acid
CID 11276607
methyl (2R,3S,5S)-2-(3-methoxy-3-oxopropyl)-5-propyloxolane-3-carboxylate
CID 137640565
Nonactic acid-trihomononactic acid dilactone
CID 11177351
(1R,2S,5S,6R,7S,10R,11S,14S,15R,16S)-2,6,11,15-tetramethyl-5,14-dipropyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
CID 11751362
2-[5-(3-Hydroxypentan-2-yl)oxolan-2-yl]propanoic acid
CID 57509328
5-(1,5-Dimethylhexyl)dihydrofuran-2(3H)-one
CID 3020892
3-Methyl-4-(2-pentyl)butyrolactone
CID 86677358
ethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate
CID 11351160
methyl (2R)-2-[(2R)-5-(2-methylpropyl)oxolan-2-yl]propanoate
CID 13244825
methyl (2S)-2-[(2R)-5-(2-methylpropyl)oxolan-2-yl]propanoate
CID 13244826
Methyl (5-isobutyl-2-methyltetrahydro-2-furanyl)acetate
CID 13244834
methyl (2R)-2-[(2R,3S,5S)-5-methyl-3-propan-2-yloxolan-2-yl]propanoate
CID 14417472

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one?
The IUPAC name of (1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one (CID 11206901) is (1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one.
What is the SMILES notation for (1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one?
The canonical SMILES for (1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one is CCC[C@@H]1OC(=O)[C@@H](C)[C@H]2CC[C@H](O2)[C@H]1C.
What is the InChIKey of (1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one?
The InChIKey is IDOOSKYTQXTQKP-UHFZAUJKSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-5-10-8(2)11-6-7-12(15-11)9(3)13(14)16-10/h8-12H,4-7H2,1-3H3/t8-,9-,10-,11-,12+/m0/s1.
What are the key properties of (1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one?
(1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one has a molecular weight of 226.32 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7S)-2,6-dimethyl-5-propyl-4,10-dioxabicyclo[5.2.1]decan-3-one is sourced from PubChem (CID 11206901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).