methyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate

C11H18O5 — CID 45140482

IUPACmethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@]12OC(C)(C)O[C@H]1CCC[C@@H]2O
InChIInChI=1S/C11H18O5/c1-10(2)15-8-6-4-5-7(12)11(8,16-10)9(13)14-3/h7-8,12H,4-6H2,1-3H3/t7-,8-,11+/m0/s1
InChIKeySAKPAXMSIDHCAN-DKCNOQQISA-N
MW230.26 g/mol
LogP0.59
Rot. Bonds1

About methyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate

methyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate (PubChem CID 45140482) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate
PubChem CID45140482
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@]12OC(C)(C)O[C@H]1CCC[C@@H]2O
InChIInChI=1S/C11H18O5/c1-10(2)15-8-6-4-5-7(12)11(8,16-10)9(13)14-3/h7-8,12H,4-6H2,1-3H3/t7-,8-,11+/m0/s1
InChIKeySAKPAXMSIDHCAN-DKCNOQQISA-N
XLogP0.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate?
The IUPAC name of methyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate (CID 45140482) is methyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate.
What is the SMILES notation for methyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate?
The canonical SMILES for methyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate is COC(=O)[C@]12OC(C)(C)O[C@H]1CCC[C@@H]2O.
What is the InChIKey of methyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate?
The InChIKey is SAKPAXMSIDHCAN-DKCNOQQISA-N. The full InChI is InChI=1S/C11H18O5/c1-10(2)15-8-6-4-5-7(12)11(8,16-10)9(13)14-3/h7-8,12H,4-6H2,1-3H3/t7-,8-,11+/m0/s1.
What are the key properties of methyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate?
methyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate is sourced from PubChem (CID 45140482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).