(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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Related Compounds

3,4-Dehydrobrevicomin
CID 536095
2,3-Dehydrobrevicomin
CID 125991
(1R,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene
CID 10986460
(3Ar,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 10909948
(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 58805455
1,2-Epoxy-phenoxypropane
CID 87365092
(3aR,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 11768786
(3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 58798845
(3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 12186493
1,2-Epoxy-3-methyl-3-phenoxypropane
CID 129772305
(3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 166449113
5,5-Dimethoxy-7-oxabicyclo[2.2.1]hept-2-ene
CID 13775172

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).