(3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one

C13H14O4 — CID 101087163

IUPAC(3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one
SMILESC[C@@H]1C[C@](C)(c2ccc3c(c2)OCO3)OC1=O
InChIInChI=1S/C13H14O4/c1-8-6-13(2,17-12(8)14)9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3/t8-,13-/m1/s1
InChIKeyLQODQDZSEIXMPH-AMIZOPFISA-N
MW234.25 g/mol
LogP2.21
Rot. Bonds1

About (3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one

(3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one (PubChem CID 101087163) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one
PubChem CID101087163
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one
SMILESC[C@@H]1C[C@](C)(c2ccc3c(c2)OCO3)OC1=O
InChIInChI=1S/C13H14O4/c1-8-6-13(2,17-12(8)14)9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3/t8-,13-/m1/s1
InChIKeyLQODQDZSEIXMPH-AMIZOPFISA-N
XLogP2.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one?
The IUPAC name of (3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one (CID 101087163) is (3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one.
What is the SMILES notation for (3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one?
The canonical SMILES for (3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one is C[C@@H]1C[C@](C)(c2ccc3c(c2)OCO3)OC1=O.
What is the InChIKey of (3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one?
The InChIKey is LQODQDZSEIXMPH-AMIZOPFISA-N. The full InChI is InChI=1S/C13H14O4/c1-8-6-13(2,17-12(8)14)9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3/t8-,13-/m1/s1.
What are the key properties of (3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one?
(3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one has a molecular weight of 234.25 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one is sourced from PubChem (CID 101087163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).