1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate

C12H18O6 — CID 102191168

IUPAC1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate
SMILESCOC(=O)CC(C)C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C12H18O6/c1-7(5-8(13)16-4)10(14)18-9-11(15)17-6-12(9,2)3/h7,9H,5-6H2,1-4H3/t7?,9-/m0/s1
InChIKeyBOYSBQRBFDNFCM-NETXQHHPSA-N
MW258.27 g/mol
LogP0.68
Rot. Bonds4

About 1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate

1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate (PubChem CID 102191168) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate.

Molecular Properties

Compound Name1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate
PubChem CID102191168
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate
SMILESCOC(=O)CC(C)C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C12H18O6/c1-7(5-8(13)16-4)10(14)18-9-11(15)17-6-12(9,2)3/h7,9H,5-6H2,1-4H3/t7?,9-/m0/s1
InChIKeyBOYSBQRBFDNFCM-NETXQHHPSA-N
XLogP0.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate with MolForge

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Related Compounds

0-Acetylpantolactone
CID 193092
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] butanoate
CID 13848056
(3R)-3-Methoxy-4,4-dimethyloxolan-2-one
CID 13407496
[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-4-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 60034399
[2-Methyl-1-oxo-1-[2-oxo-4-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl] 2,2-dimethylbutanoate
CID 60034463
[2-Oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-fluoro-2,3,3-trimethylbutanoate
CID 145553938
Diethyl (4r,5r)-2-t-butyl-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 12103932
(3S)-3-methoxy-4,4-dimethyloxolan-2-one
CID 13407497
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-2-iodo-3-methylbutanoate
CID 14974167
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-iodo-3-methylbutanoate
CID 14974168

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate?
The IUPAC name of 1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate (CID 102191168) is 1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate.
What is the SMILES notation for 1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate?
The canonical SMILES for 1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate is COC(=O)CC(C)C(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of 1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate?
The InChIKey is BOYSBQRBFDNFCM-NETXQHHPSA-N. The full InChI is InChI=1S/C12H18O6/c1-7(5-8(13)16-4)10(14)18-9-11(15)17-6-12(9,2)3/h7,9H,5-6H2,1-4H3/t7?,9-/m0/s1.
What are the key properties of 1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate?
1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate has a molecular weight of 258.27 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate is sourced from PubChem (CID 102191168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).