3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane

C9H16O3 — CID 146049054

IUPAC3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane
SMILESCOCC1(COC)CC2OC2C1
InChIInChI=1S/C9H16O3/c1-10-5-9(6-11-2)3-7-8(4-9)12-7/h7-8H,3-6H2,1-2H3
InChIKeyVQMQUHNRQLAGPG-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.83
Rot. Bonds4

About 3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane

3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane (PubChem CID 146049054) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane
PubChem CID146049054
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane
SMILESCOCC1(COC)CC2OC2C1
InChIInChI=1S/C9H16O3/c1-10-5-9(6-11-2)3-7-8(4-9)12-7/h7-8H,3-6H2,1-2H3
InChIKeyVQMQUHNRQLAGPG-UHFFFAOYSA-N
XLogP0.83
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of 3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane (CID 146049054) is 3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for 3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for 3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane is COCC1(COC)CC2OC2C1.
What is the InChIKey of 3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane?
The InChIKey is VQMQUHNRQLAGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-10-5-9(6-11-2)3-7-8(4-9)12-7/h7-8H,3-6H2,1-2H3.
What are the key properties of 3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane?
3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane has a molecular weight of 172.22 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 146049054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).