methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate

C11H14O4 — CID 10512627

IUPACmethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)C1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H14O4/c1-11(2)14-8-6-4-5-7(9(8)15-11)10(12)13-3/h4-6,8-9H,1-3H3/t8-,9+/m0/s1
InChIKeyRONIWTLOLNABCS-DTWKUNHWSA-N
MW210.23 g/mol
LogP1.18
Rot. Bonds1

About methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate

methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate (PubChem CID 10512627) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
PubChem CID10512627
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)C1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H14O4/c1-11(2)14-8-6-4-5-7(9(8)15-11)10(12)13-3/h4-6,8-9H,1-3H3/t8-,9+/m0/s1
InChIKeyRONIWTLOLNABCS-DTWKUNHWSA-N
XLogP1.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid
CID 298079
ethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44138400
Methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate
CID 14414084
methyl (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 101778683
[(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
CID 102412051
methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate
CID 135039393
methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 135044568
CID 139245273
CID 139245273
Methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
CID 139245274
methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 162415989
methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 59051300
Tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
CID 545676

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate (CID 10512627) is methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate is COC(=O)C1=CC=C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is RONIWTLOLNABCS-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H14O4/c1-11(2)14-8-6-4-5-7(9(8)15-11)10(12)13-3/h4-6,8-9H,1-3H3/t8-,9+/m0/s1.
What are the key properties of methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 10512627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).