methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate

C11H14O5 — CID 10489418

IUPACmethyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C11H14O5/c1-11(2)15-8-5-6(10(13)14-3)4-7(12)9(8)16-11/h4,8-9H,5H2,1-3H3/t8-,9+/m1/s1
InChIKeyDDUDKBIBHSVYFY-BDAKNGLRSA-N
MW226.23 g/mol
LogP0.58
Rot. Bonds1

About methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate

methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate (PubChem CID 10489418) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID10489418
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C11H14O5/c1-11(2)15-8-5-6(10(13)14-3)4-7(12)9(8)16-11/h4,8-9H,5H2,1-3H3/t8-,9+/m1/s1
InChIKeyDDUDKBIBHSVYFY-BDAKNGLRSA-N
XLogP0.58
TPSA61.83 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 ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-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
Sydowether
CID 146682677
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
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
methyl (3aR,7R,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 9993264
Methyl 7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14293545
methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 10378226
CID 11024581
CID 11024581

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate (CID 10489418) is methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate is COC(=O)C1=CC(=O)[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
The InChIKey is DDUDKBIBHSVYFY-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H14O5/c1-11(2)15-8-5-6(10(13)14-3)4-7(12)9(8)16-11/h4,8-9H,5H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 10489418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).