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

C14H22O6 — CID 176889615

IUPACmethyl (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate
SMILESCOC(=O)[C@]1(CC2OCCO2)OC(CC=O)CC[C@@H]1C
InChIInChI=1S/C14H22O6/c1-10-3-4-11(5-6-15)20-14(10,13(16)17-2)9-12-18-7-8-19-12/h6,10-12H,3-5,7-9H2,1-2H3/t10-,11?,14+/m0/s1
InChIKeySFBIOGSCAHDPGD-PFSRQVJMSA-N
MW286.32 g/mol
LogP1.07
Rot. Bonds5

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

methyl (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate (PubChem CID 176889615) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is methyl (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate
PubChem CID176889615
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namemethyl (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate
SMILESCOC(=O)[C@]1(CC2OCCO2)OC(CC=O)CC[C@@H]1C
InChIInChI=1S/C14H22O6/c1-10-3-4-11(5-6-15)20-14(10,13(16)17-2)9-12-18-7-8-19-12/h6,10-12H,3-5,7-9H2,1-2H3/t10-,11?,14+/m0/s1
InChIKeySFBIOGSCAHDPGD-PFSRQVJMSA-N
XLogP1.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.07
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-dioxolan-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate (CID 176889615) is methyl (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate is COC(=O)[C@]1(CC2OCCO2)OC(CC=O)CC[C@@H]1C.
What is the InChIKey of methyl (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate?
The InChIKey is SFBIOGSCAHDPGD-PFSRQVJMSA-N. The full InChI is InChI=1S/C14H22O6/c1-10-3-4-11(5-6-15)20-14(10,13(16)17-2)9-12-18-7-8-19-12/h6,10-12H,3-5,7-9H2,1-2H3/t10-,11?,14+/m0/s1.
What are the key properties of methyl (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate?
methyl (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate has a molecular weight of 286.32 g/mol, XLogP of 1.07, 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-dioxolan-2-ylmethyl)-3-methyl-6-(2-oxoethyl)oxane-2-carboxylate is sourced from PubChem (CID 176889615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).