1-methyl-2,3-dioxabicyclo[2.2.1]heptane

C6H10O2 — CID 536240

IUPAC1-methyl-2,3-dioxabicyclo[2.2.1]heptane
SMILESCC12CCC(C1)OO2
InChIInChI=1S/C6H10O2/c1-6-3-2-5(4-6)7-8-6/h5H,2-4H2,1H3
InChIKeyGAULEDMYQLCHDF-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.26
Rot. Bonds

About 1-methyl-2,3-dioxabicyclo[2.2.1]heptane

1-methyl-2,3-dioxabicyclo[2.2.1]heptane (PubChem CID 536240) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 1-methyl-2,3-dioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-methyl-2,3-dioxabicyclo[2.2.1]heptane
PubChem CID536240
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name1-methyl-2,3-dioxabicyclo[2.2.1]heptane
SMILESCC12CCC(C1)OO2
InChIInChI=1S/C6H10O2/c1-6-3-2-5(4-6)7-8-6/h5H,2-4H2,1H3
InChIKeyGAULEDMYQLCHDF-UHFFFAOYSA-N
XLogP1.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethane;1-methyl-7-oxabicyclo[2.2.1]heptane
CID 142533479
(1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one
CID 89220434
1-methyl-9-oxabicyclo[3.3.1]nonane
CID 54377321
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
CID 2758
1-propyl-5-oxabicyclo[2.1.1]hexane
CID 163865602
(1S,5R)-1-methyl-3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane
CID 168795726
(1R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-ol
CID 130741525
(2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 130151113
4-propan-2-yl-2-oxabicyclo[2.2.2]octane
CID 21352050
2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 15876938
3,7-dimethoxy-3-methyldioxepane
CID 12679478
(1R,3R,7R,8S)-1,3-dimethyl-2-oxatricyclo[5.3.1.03,8]undecane
CID 162875339

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3-dioxabicyclo[2.2.1]heptane?
The IUPAC name of 1-methyl-2,3-dioxabicyclo[2.2.1]heptane (CID 536240) is 1-methyl-2,3-dioxabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-methyl-2,3-dioxabicyclo[2.2.1]heptane?
The canonical SMILES for 1-methyl-2,3-dioxabicyclo[2.2.1]heptane is CC12CCC(C1)OO2.
What is the InChIKey of 1-methyl-2,3-dioxabicyclo[2.2.1]heptane?
The InChIKey is GAULEDMYQLCHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-6-3-2-5(4-6)7-8-6/h5H,2-4H2,1H3.
What are the key properties of 1-methyl-2,3-dioxabicyclo[2.2.1]heptane?
1-methyl-2,3-dioxabicyclo[2.2.1]heptane has a molecular weight of 114.14 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 536240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).