methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate

C17H20O5 — CID 7087006

IUPACmethyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@H]1[C@H](C)C(=O)c1ccccc1
InChIInChI=1S/C17H20O5/c1-10(14(18)11-8-6-5-7-9-11)13-12(15(19)21-4)16(20)22-17(13,2)3/h5-10,12-13H,1-4H3/t10-,12+,13-/m0/s1
InChIKeyGKFCOOTYWRPLRI-UHTWSYAYSA-N
MW304.34 g/mol
LogP2.25
Rot. Bonds4

About methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate

methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate (PubChem CID 7087006) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
PubChem CID7087006
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namemethyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@H]1[C@H](C)C(=O)c1ccccc1
InChIInChI=1S/C17H20O5/c1-10(14(18)11-8-6-5-7-9-11)13-12(15(19)21-4)16(20)22-17(13,2)3/h5-10,12-13H,1-4H3/t10-,12+,13-/m0/s1
InChIKeyGKFCOOTYWRPLRI-UHTWSYAYSA-N
XLogP2.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate?
The IUPAC name of methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate (CID 7087006) is methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate is COC(=O)[C@@H]1C(=O)OC(C)(C)[C@H]1[C@H](C)C(=O)c1ccccc1.
What is the InChIKey of methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate?
The InChIKey is GKFCOOTYWRPLRI-UHTWSYAYSA-N. The full InChI is InChI=1S/C17H20O5/c1-10(14(18)11-8-6-5-7-9-11)13-12(15(19)21-4)16(20)22-17(13,2)3/h5-10,12-13H,1-4H3/t10-,12+,13-/m0/s1.
What are the key properties of methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate?
methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate has a molecular weight of 304.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate is sourced from PubChem (CID 7087006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).