methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate

C11H14O5 — CID 14414086

IUPACmethyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@@H]2O[C@H]12
InChIInChI=1S/C11H14O5/c1-11(2)15-6-4-5(10(12)13-3)7-9(14-7)8(6)16-11/h4,6-9H,1-3H3/t6-,7-,8-,9-/m1/s1
InChIKeyFVHRXRIHABVYAK-FNCVBFRFSA-N
MW226.23 g/mol
LogP0.39
Rot. Bonds1

About methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate

methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate (PubChem CID 14414086) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate
PubChem CID14414086
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@@H]2O[C@H]12
InChIInChI=1S/C11H14O5/c1-11(2)15-6-4-5(10(12)13-3)7-9(14-7)8(6)16-11/h4,6-9H,1-3H3/t6-,7-,8-,9-/m1/s1
InChIKeyFVHRXRIHABVYAK-FNCVBFRFSA-N
XLogP0.39
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate with MolForge

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Related Compounds

Methyl (3aR,7R,7aS)-3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 9991354
1,3-Benzodioxole-5-carboxylic acid, 2,2-diethyl-3a,6,7,7a-tetrahydro-7-((methylsulfonyl)oxy)-, ethyl ester, (3aR,7R,7aR)-
CID 9906318
ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 10131259
Sydowether
CID 146682677
Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate
CID 9948980
3,4-O-Isopropylidene shikimic acid
CID 71430783
Ethyl 3,4-O-isopropylideneshikimate
CID 15667530
Methyl 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 12563052
methyl (3aR,7aS)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 15059812
(1R,5R,6S)-methyl 5-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 57523006
Ethyl 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 86703721
methyl (3aR,6S,7S,7aR)-7-acetyloxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 60027118

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate (CID 14414086) is methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate is COC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@@H]2O[C@H]12.
What is the InChIKey of methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate?
The InChIKey is FVHRXRIHABVYAK-FNCVBFRFSA-N. The full InChI is InChI=1S/C11H14O5/c1-11(2)15-6-4-5(10(12)13-3)7-9(14-7)8(6)16-11/h4,6-9H,1-3H3/t6-,7-,8-,9-/m1/s1.
What are the key properties of methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate?
methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate is sourced from PubChem (CID 14414086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).