(1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene

C8H12O3 — CID 53375306

IUPAC(1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene
SMILESCOCO[C@H]1C=CC[C@@H]2O[C@H]12
InChIInChI=1S/C8H12O3/c1-9-5-10-6-3-2-4-7-8(6)11-7/h2-3,6-8H,4-5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyAQTGLUCJFFEHMM-BIIVOSGPSA-N
MW156.18 g/mol
LogP0.70
Rot. Bonds3

About (1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene

(1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene (PubChem CID 53375306) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name(1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene
PubChem CID53375306
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene
SMILESCOCO[C@H]1C=CC[C@@H]2O[C@H]12
InChIInChI=1S/C8H12O3/c1-9-5-10-6-3-2-4-7-8(6)11-7/h2-3,6-8H,4-5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyAQTGLUCJFFEHMM-BIIVOSGPSA-N
XLogP0.70
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene?
The IUPAC name of (1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene (CID 53375306) is (1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for (1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for (1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene is COCO[C@H]1C=CC[C@@H]2O[C@H]12.
What is the InChIKey of (1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene?
The InChIKey is AQTGLUCJFFEHMM-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H12O3/c1-9-5-10-6-3-2-4-7-8(6)11-7/h2-3,6-8H,4-5H2,1H3/t6-,7-,8+/m0/s1.
What are the key properties of (1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene?
(1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene has a molecular weight of 156.18 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 53375306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).