methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C7H12O4 — CID 853165

IUPACmethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyDOWWCCDWPKGNGX-YFKPBYRVSA-N
MW160.17 g/mol
LogP0.31
Rot. Bonds1

About methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 853165) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID853165
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyDOWWCCDWPKGNGX-YFKPBYRVSA-N
XLogP0.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 853165) is methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is DOWWCCDWPKGNGX-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 160.17 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 853165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).