methyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate

C11H18O6 — CID 11680350

IUPACmethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C11H18O6/c1-10(2)16-7-5-11(14,9(13)15-3)4-6(12)8(7)17-10/h6-8,12,14H,4-5H2,1-3H3/t6-,7-,8+,11-/m1/s1
InChIKeyIBPKDWZYGYVADJ-HGIWHZBTSA-N
MW246.26 g/mol
LogP-0.43
Rot. Bonds1

About methyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate

methyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (PubChem CID 11680350) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID11680350
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namemethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C11H18O6/c1-10(2)16-7-5-11(14,9(13)15-3)4-6(12)8(7)17-10/h6-8,12,14H,4-5H2,1-3H3/t6-,7-,8+,11-/m1/s1
InChIKeyIBPKDWZYGYVADJ-HGIWHZBTSA-N
XLogP-0.43
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (CID 11680350) is methyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is COC(=O)[C@@]1(O)C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of methyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The InChIKey is IBPKDWZYGYVADJ-HGIWHZBTSA-N. The full InChI is InChI=1S/C11H18O6/c1-10(2)16-7-5-11(14,9(13)15-3)4-6(12)8(7)17-10/h6-8,12,14H,4-5H2,1-3H3/t6-,7-,8+,11-/m1/s1.
What are the key properties of methyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
methyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate has a molecular weight of 246.26 g/mol, XLogP of -0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 11680350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).