methyl (4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C9H12O4 — CID 50936980

IUPACmethyl (4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC#C[C@H]1OC(C)(C)O[C@@H]1C(=O)OC
InChIInChI=1S/C9H12O4/c1-5-6-7(8(10)11-4)13-9(2,3)12-6/h1,6-7H,2-4H3/t6-,7+/m1/s1
InChIKeyLGCOAZFVZUCYOT-RQJHMYQMSA-N
MW184.19 g/mol
LogP0.31
Rot. Bonds1

About methyl (4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 50936980) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID50936980
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC#C[C@H]1OC(C)(C)O[C@@H]1C(=O)OC
InChIInChI=1S/C9H12O4/c1-5-6-7(8(10)11-4)13-9(2,3)12-6/h1,6-7H,2-4H3/t6-,7+/m1/s1
InChIKeyLGCOAZFVZUCYOT-RQJHMYQMSA-N
XLogP0.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-Dimethyl-2,3-O-isopropylidene tartrate
CID 688155
4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 688156
Methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 6544468
Methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 853434
4,5-Diethyl 2-oxo-1,3-dioxolane-4,5-dicarboxylate
CID 67805693
Dimethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 318276
Methyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 4523932
diethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate
CID 11138992
ethyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 13659538
Prop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate
CID 139296028
Methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(ethoxycarbonyloxy)acetate
CID 91738411
methyl (4S,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 252854

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 50936980) is methyl (4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is C#C[C@H]1OC(C)(C)O[C@@H]1C(=O)OC.
What is the InChIKey of methyl (4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is LGCOAZFVZUCYOT-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-6-7(8(10)11-4)13-9(2,3)12-6/h1,6-7H,2-4H3/t6-,7+/m1/s1.
What are the key properties of methyl (4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 184.19 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,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 50936980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).