10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one

C12H18O2 — CID 122443649

IUPAC10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
SMILESCC1(C)CC2CCC3CC(=O)OC32C1
InChIInChI=1S/C12H18O2/c1-11(2)6-9-4-3-8-5-10(13)14-12(8,9)7-11/h8-9H,3-7H2,1-2H3
InChIKeyXMRUQZSXQCKIJI-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.52
Rot. Bonds

About 10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one

10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one (PubChem CID 122443649) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one.

Molecular Properties

Compound Name10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
PubChem CID122443649
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
SMILESCC1(C)CC2CCC3CC(=O)OC32C1
InChIInChI=1S/C12H18O2/c1-11(2)6-9-4-3-8-5-10(13)14-12(8,9)7-11/h8-9H,3-7H2,1-2H3
InChIKeyXMRUQZSXQCKIJI-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
CID 122450983
(1R)-1,6,6-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
CID 71394104
6a-tert-butyl-3a,4-dihydro-3H-furo[2,3-b]furan-2,5-dione
CID 138967150
(3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one
CID 161224957
(3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one
CID 163573195
(3aS,8bR)-8b-methyl-3a,4-dihydro-3H-indeno[1,2-b]furan-2-one
CID 11240906
(3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 132525044
5-cyclopropyl-5-methyl-1,3-oxazolidine-2,4-dione
CID 102571206
3-cyclopropyl-3-methyloxolane-2,5-dione
CID 43134485
1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione
CID 88706988
(3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one
CID 163950307
(1S,4R)-spiro[bicyclo[2.2.1]hept-2-ene-7,5'-oxolane]-2'-one
CID 10773325

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one?
The IUPAC name of 10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one (CID 122443649) is 10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one.
What is the SMILES notation for 10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one?
The canonical SMILES for 10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one is CC1(C)CC2CCC3CC(=O)OC32C1.
What is the InChIKey of 10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one?
The InChIKey is XMRUQZSXQCKIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2)6-9-4-3-8-5-10(13)14-12(8,9)7-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one?
10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one has a molecular weight of 194.27 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one is sourced from PubChem (CID 122443649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).