5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one

C11H16O2 — CID 21049883

IUPAC5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCC1(C)OC(=O)C2C3CCC(C3)C21
InChIInChI=1S/C11H16O2/c1-11(2)9-7-4-3-6(5-7)8(9)10(12)13-11/h6-9H,3-5H2,1-2H3
InChIKeyYMPVXGNEHBOLLE-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.98
Rot. Bonds

About 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one

5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 21049883) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID21049883
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCC1(C)OC(=O)C2C3CCC(C3)C21
InChIInChI=1S/C11H16O2/c1-11(2)9-7-4-3-6(5-7)8(9)10(12)13-11/h6-9H,3-5H2,1-2H3
InChIKeyYMPVXGNEHBOLLE-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 159488642
(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 122493559
(1R)-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 129309288
(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate
CID 170264759
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070
4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
CID 20762822
(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
(1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one
CID 102096415
9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one
CID 21351580
(1R,5S,8R,12S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-dione
CID 10754531
bis(4-oxatricyclo[5.2.1.02,6]decane-3,5-dione);trimethyl(trimethylsilyloxy)silane
CID 159492818

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one (CID 21049883) is 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one is CC1(C)OC(=O)C2C3CCC(C3)C21.
What is the InChIKey of 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is YMPVXGNEHBOLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2)9-7-4-3-6(5-7)8(9)10(12)13-11/h6-9H,3-5H2,1-2H3.
What are the key properties of 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one?
5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 180.25 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 21049883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).