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

C11H14O4 — CID 10584559

IUPACmethyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC=C[C@H]1OC(C)(C)O2
InChIInChI=1S/C11H14O4/c1-10(2)14-8-6-4-5-7-11(8,15-10)9(12)13-3/h4-8H,1-3H3/t8-,11+/m1/s1
InChIKeyYNXKVRHNCIWSBW-KCJUWKMLSA-N
MW210.23 g/mol
LogP1.18
Rot. Bonds1

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

methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate (PubChem CID 10584559) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate
PubChem CID10584559
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC=C[C@H]1OC(C)(C)O2
InChIInChI=1S/C11H14O4/c1-10(2)14-8-6-4-5-7-11(8,15-10)9(12)13-3/h4-8H,1-3H3/t8-,11+/m1/s1
InChIKeyYNXKVRHNCIWSBW-KCJUWKMLSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
The IUPAC name of methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate (CID 10584559) is methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate is COC(=O)[C@]12C=CC=C[C@H]1OC(C)(C)O2.
What is the InChIKey of methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
The InChIKey is YNXKVRHNCIWSBW-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H14O4/c1-10(2)14-8-6-4-5-7-11(8,15-10)9(12)13-3/h4-8H,1-3H3/t8-,11+/m1/s1.
What are the key properties of methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-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 (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate is sourced from PubChem (CID 10584559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).