5-methyl-3,7-dioxabicyclo[4.1.0]heptane

C6H10O2 — CID 177019686

IUPAC5-methyl-3,7-dioxabicyclo[4.1.0]heptane
SMILESCC1COCC2OC12
InChIInChI=1S/C6H10O2/c1-4-2-7-3-5-6(4)8-5/h4-6H,2-3H2,1H3
InChIKeyQDOANDWLXUWBLM-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.42
Rot. Bonds

About 5-methyl-3,7-dioxabicyclo[4.1.0]heptane

5-methyl-3,7-dioxabicyclo[4.1.0]heptane (PubChem CID 177019686) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 5-methyl-3,7-dioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name5-methyl-3,7-dioxabicyclo[4.1.0]heptane
PubChem CID177019686
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name5-methyl-3,7-dioxabicyclo[4.1.0]heptane
SMILESCC1COCC2OC12
InChIInChI=1S/C6H10O2/c1-4-2-7-3-5-6(4)8-5/h4-6H,2-3H2,1H3
InChIKeyQDOANDWLXUWBLM-UHFFFAOYSA-N
XLogP0.42
TPSA21.76 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 ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3R)-3,4-dimethyloxolane;ethene
CID 145261700
(2R)-2-methyl-7-oxabicyclo[4.1.0]heptane
CID 89065827
3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 22082039
(3S,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 168912924
(3S,3aR,6R,6aS)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 59997534
(3S,4R)-3,4-dimethyloxolane;ethane;methanol
CID 166485181
(3S,3aR,6S,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;bis((3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(3R,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(3R,3aS,6R,6aS)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;methane
CID 161227566
9,10-dimethyl-1,4,7-trioxacycloundecane
CID 20818181
(3aR,4S)-4-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran
CID 163821136
(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methanol
CID 154314809
4-ethyl-3,5-dimethyloxane
CID 91432465
(3aR,6S)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 118370032

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,7-dioxabicyclo[4.1.0]heptane?
The IUPAC name of 5-methyl-3,7-dioxabicyclo[4.1.0]heptane (CID 177019686) is 5-methyl-3,7-dioxabicyclo[4.1.0]heptane.
What is the SMILES notation for 5-methyl-3,7-dioxabicyclo[4.1.0]heptane?
The canonical SMILES for 5-methyl-3,7-dioxabicyclo[4.1.0]heptane is CC1COCC2OC12.
What is the InChIKey of 5-methyl-3,7-dioxabicyclo[4.1.0]heptane?
The InChIKey is QDOANDWLXUWBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-4-2-7-3-5-6(4)8-5/h4-6H,2-3H2,1H3.
What are the key properties of 5-methyl-3,7-dioxabicyclo[4.1.0]heptane?
5-methyl-3,7-dioxabicyclo[4.1.0]heptane has a molecular weight of 114.14 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,7-dioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 177019686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).