methyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C13H20O6 — CID 10869417

IUPACmethyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCCC1(CC)O[C@@H]2C[C@@](O)(C(=O)OC)CC(=O)[C@@H]2O1
InChIInChI=1S/C13H20O6/c1-4-13(5-2)18-9-7-12(16,11(15)17-3)6-8(14)10(9)19-13/h9-10,16H,4-7H2,1-3H3/t9-,10+,12-/m1/s1
InChIKeyYKQHAYSTJPJUFB-JFGNBEQYSA-N
MW272.30 g/mol
LogP0.55
Rot. Bonds3

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

methyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 10869417) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID10869417
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namemethyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCCC1(CC)O[C@@H]2C[C@@](O)(C(=O)OC)CC(=O)[C@@H]2O1
InChIInChI=1S/C13H20O6/c1-4-13(5-2)18-9-7-12(16,11(15)17-3)6-8(14)10(9)19-13/h9-10,16H,4-7H2,1-3H3/t9-,10+,12-/m1/s1
InChIKeyYKQHAYSTJPJUFB-JFGNBEQYSA-N
XLogP0.55
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 10869417) is methyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is CCC1(CC)O[C@@H]2C[C@@](O)(C(=O)OC)CC(=O)[C@@H]2O1.
What is the InChIKey of methyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is YKQHAYSTJPJUFB-JFGNBEQYSA-N. The full InChI is InChI=1S/C13H20O6/c1-4-13(5-2)18-9-7-12(16,11(15)17-3)6-8(14)10(9)19-13/h9-10,16H,4-7H2,1-3H3/t9-,10+,12-/m1/s1.
What are the key properties of methyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 10869417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).