methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate

C12H20O6 — CID 15818515

IUPACmethyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@H]1CC(OC)OC
InChIInChI=1S/C12H20O6/c1-12(2)7(6-8(15-3)16-4)9(10(13)17-5)11(14)18-12/h7-9H,6H2,1-5H3/t7-,9+/m0/s1
InChIKeyGTYZRAOGQILKOP-IONNQARKSA-N
MW260.29 g/mol
LogP0.74
Rot. Bonds5

About methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate

methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate (PubChem CID 15818515) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate
PubChem CID15818515
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namemethyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@H]1CC(OC)OC
InChIInChI=1S/C12H20O6/c1-12(2)7(6-8(15-3)16-4)9(10(13)17-5)11(14)18-12/h7-9H,6H2,1-5H3/t7-,9+/m0/s1
InChIKeyGTYZRAOGQILKOP-IONNQARKSA-N
XLogP0.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate (CID 15818515) is methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate is COC(=O)[C@@H]1C(=O)OC(C)(C)[C@H]1CC(OC)OC.
What is the InChIKey of methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The InChIKey is GTYZRAOGQILKOP-IONNQARKSA-N. The full InChI is InChI=1S/C12H20O6/c1-12(2)7(6-8(15-3)16-4)9(10(13)17-5)11(14)18-12/h7-9H,6H2,1-5H3/t7-,9+/m0/s1.
What are the key properties of methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate?
methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 15818515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).