methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

C11H16O6 — CID 10824175

IUPACmethyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H16O6/c1-11(2)16-8-5(10(14)15-3)4-6(12)7(13)9(8)17-11/h4,6-9,12-13H,1-3H3/t6-,7-,8-,9+/m1/s1
InChIKeySQIJDRIJLCRGGV-BGZDPUMWSA-N
MW244.24 g/mol
LogP-0.66
Rot. Bonds1

About methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 10824175) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID10824175
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namemethyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H16O6/c1-11(2)16-8-5(10(14)15-3)4-6(12)7(13)9(8)17-11/h4,6-9,12-13H,1-3H3/t6-,7-,8-,9+/m1/s1
InChIKeySQIJDRIJLCRGGV-BGZDPUMWSA-N
XLogP-0.66
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 10824175) is methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is COC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is SQIJDRIJLCRGGV-BGZDPUMWSA-N. The full InChI is InChI=1S/C11H16O6/c1-11(2)16-8-5(10(14)15-3)4-6(12)7(13)9(8)17-11/h4,6-9,12-13H,1-3H3/t6-,7-,8-,9+/m1/s1.
What are the key properties of methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 244.24 g/mol, XLogP of -0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 10824175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).