[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate

C8H10O5 — CID 135086566

IUPAC[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate
SMILESCC1(C)COC(=O)[C@H]1OC(=O)C=O
InChIInChI=1S/C8H10O5/c1-8(2)4-12-7(11)6(8)13-5(10)3-9/h3,6H,4H2,1-2H3/t6-/m1/s1
InChIKeyZHQHYLPSZMOIBQ-ZCFIWIBFSA-N
MW186.16 g/mol
LogP-0.32
Rot. Bonds2

About [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate

[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate (PubChem CID 135086566) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate.

Molecular Properties

Compound Name[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate
PubChem CID135086566
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate
SMILESCC1(C)COC(=O)[C@H]1OC(=O)C=O
InChIInChI=1S/C8H10O5/c1-8(2)4-12-7(11)6(8)13-5(10)3-9/h3,6H,4H2,1-2H3/t6-/m1/s1
InChIKeyZHQHYLPSZMOIBQ-ZCFIWIBFSA-N
XLogP-0.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

0-Acetylpantolactone
CID 193092
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] butanoate
CID 13848056
(3R)-3-ethenoxy-4,4-dimethyloxolan-2-one
CID 11116295
3,3-Dimethyl-2-methoxymethoxy-4-butanolide
CID 85085352
(3R)-3-Methoxy-4,4-dimethyloxolan-2-one
CID 13407496
(2-Oxooxolan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20764967
(4,4-Dimethyl-2-oxooxolan-3-yl) 2,2,2-trifluoroacetate
CID 53761373
(4,4-Dimethyl-2-oxooxolan-3-yl) 2,2-difluoroacetate
CID 58225742
[2-(5,5-Difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 58445666
2-(2-Oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 58887158
[2-Oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 59503000
(4,4-Dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate
CID 59602294

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate?
The IUPAC name of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate (CID 135086566) is [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate.
What is the SMILES notation for [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate?
The canonical SMILES for [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate is CC1(C)COC(=O)[C@H]1OC(=O)C=O.
What is the InChIKey of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate?
The InChIKey is ZHQHYLPSZMOIBQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H10O5/c1-8(2)4-12-7(11)6(8)13-5(10)3-9/h3,6H,4H2,1-2H3/t6-/m1/s1.
What are the key properties of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate?
[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate has a molecular weight of 186.16 g/mol, XLogP of -0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate is sourced from PubChem (CID 135086566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).