methyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C12H18O5 — CID 59912936

IUPACmethyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OC)C1
InChIInChI=1S/C12H18O5/c1-12(2)16-9-6-7(11(13)15-4)5-8(14-3)10(9)17-12/h6,8-10H,5H2,1-4H3/t8-,9+,10-/m1/s1
InChIKeyPAQYNOKKGAIGTG-KXUCPTDWSA-N
MW242.27 g/mol
LogP1.02
Rot. Bonds2

About methyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

methyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 59912936) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID59912936
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OC)C1
InChIInChI=1S/C12H18O5/c1-12(2)16-9-6-7(11(13)15-4)5-8(14-3)10(9)17-12/h6,8-10H,5H2,1-4H3/t8-,9+,10-/m1/s1
InChIKeyPAQYNOKKGAIGTG-KXUCPTDWSA-N
XLogP1.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 59912936) is methyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is COC(=O)C1=C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OC)C1.
What is the InChIKey of methyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is PAQYNOKKGAIGTG-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H18O5/c1-12(2)16-9-6-7(11(13)15-4)5-8(14-3)10(9)17-12/h6,8-10H,5H2,1-4H3/t8-,9+,10-/m1/s1.
What are the key properties of methyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 59912936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).