methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate

C14H20O6 — CID 176908991

IUPACmethyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate
SMILESCOC(=O)[C@]1(CC2OC=CO2)OC(CC=O)CC[C@@H]1C
InChIInChI=1S/C14H20O6/c1-10-3-4-11(5-6-15)20-14(10,13(16)17-2)9-12-18-7-8-19-12/h6-8,10-12H,3-5,9H2,1-2H3/t10-,11?,14+/m0/s1
InChIKeyJETXRYLUYBWQCH-PFSRQVJMSA-N
MW284.31 g/mol
LogP1.54
Rot. Bonds5

About methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate

methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate (PubChem CID 176908991) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate
PubChem CID176908991
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namemethyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate
SMILESCOC(=O)[C@]1(CC2OC=CO2)OC(CC=O)CC[C@@H]1C
InChIInChI=1S/C14H20O6/c1-10-3-4-11(5-6-15)20-14(10,13(16)17-2)9-12-18-7-8-19-12/h6-8,10-12H,3-5,9H2,1-2H3/t10-,11?,14+/m0/s1
InChIKeyJETXRYLUYBWQCH-PFSRQVJMSA-N
XLogP1.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate (CID 176908991) is methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate is COC(=O)[C@]1(CC2OC=CO2)OC(CC=O)CC[C@@H]1C.
What is the InChIKey of methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate?
The InChIKey is JETXRYLUYBWQCH-PFSRQVJMSA-N. The full InChI is InChI=1S/C14H20O6/c1-10-3-4-11(5-6-15)20-14(10,13(16)17-2)9-12-18-7-8-19-12/h6-8,10-12H,3-5,9H2,1-2H3/t10-,11?,14+/m0/s1.
What are the key properties of methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate?
methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate is sourced from PubChem (CID 176908991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).