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

C11H16O5 — CID 135033016

IUPACmethyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H16O5/c1-11(2)15-8-5-6(12)4-7(9(8)16-11)10(13)14-3/h4,6,8-9,12H,5H2,1-3H3/t6-,8+,9-/m1/s1
InChIKeyARXQBFXFCVCCGD-BWVDBABLSA-N
MW228.24 g/mol
LogP0.37
Rot. Bonds1

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

methyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 135033016) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID135033016
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H16O5/c1-11(2)15-8-5-6(12)4-7(9(8)16-11)10(13)14-3/h4,6,8-9,12H,5H2,1-3H3/t6-,8+,9-/m1/s1
InChIKeyARXQBFXFCVCCGD-BWVDBABLSA-N
XLogP0.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of methyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 135033016) is methyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for methyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for methyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is COC(=O)C1=C[C@@H](O)C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of methyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is ARXQBFXFCVCCGD-BWVDBABLSA-N. The full InChI is InChI=1S/C11H16O5/c1-11(2)15-8-5-6(12)4-7(9(8)16-11)10(13)14-3/h4,6,8-9,12H,5H2,1-3H3/t6-,8+,9-/m1/s1.
What are the key properties of methyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
methyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 135033016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).