6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene

C12H20O4 — CID 163617612

IUPAC6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene
SMILESCOCC1CC2CC(C=CC2(OC)OC)O1
InChIInChI=1S/C12H20O4/c1-13-8-11-7-9-6-10(16-11)4-5-12(9,14-2)15-3/h4-5,9-11H,6-8H2,1-3H3
InChIKeyHLHSMXXHCTWTNC-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.36
Rot. Bonds4

About 6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene

6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene (PubChem CID 163617612) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene.

Molecular Properties

Compound Name6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene
PubChem CID163617612
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene
SMILESCOCC1CC2CC(C=CC2(OC)OC)O1
InChIInChI=1S/C12H20O4/c1-13-8-11-7-9-6-10(16-11)4-5-12(9,14-2)15-3/h4-5,9-11H,6-8H2,1-3H3
InChIKeyHLHSMXXHCTWTNC-UHFFFAOYSA-N
XLogP1.36
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-3-ethyl-1,7-dioxaspiro[5.5]undec-10-ene
CID 101608922
(3R,6R)-3-ethyl-1,7-dioxaspiro[5.5]undec-10-ene
CID 134993637
1,2,3-Trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene
CID 145001992
2-[2-(2,2,4-Trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene
CID 10827794
(2R,3R,6S)-2,3-dimethyl-1,7-dioxaspiro[5.5]undec-10-ene
CID 101608924

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene?
The IUPAC name of 6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene (CID 163617612) is 6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene.
What is the SMILES notation for 6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene?
The canonical SMILES for 6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene is COCC1CC2CC(C=CC2(OC)OC)O1.
What is the InChIKey of 6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene?
The InChIKey is HLHSMXXHCTWTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-13-8-11-7-9-6-10(16-11)4-5-12(9,14-2)15-3/h4-5,9-11H,6-8H2,1-3H3.
What are the key properties of 6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene?
6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene has a molecular weight of 228.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene is sourced from PubChem (CID 163617612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).