tert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate

C12H20O5 — CID 134895337

IUPACtert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate
SMILESCO[C@H]1O[C@H](C)C(=O)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O5/c1-7-9(13)6-8(11(15-5)16-7)10(14)17-12(2,3)4/h7-8,11H,6H2,1-5H3/t7-,8+,11+/m1/s1
InChIKeyQJSLPIVTMPJPJO-FYBVGQRMSA-N
MW244.29 g/mol
LogP1.29
Rot. Bonds2

About tert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate

tert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate (PubChem CID 134895337) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is tert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate
PubChem CID134895337
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nametert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate
SMILESCO[C@H]1O[C@H](C)C(=O)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O5/c1-7-9(13)6-8(11(15-5)16-7)10(14)17-12(2,3)4/h7-8,11H,6H2,1-5H3/t7-,8+,11+/m1/s1
InChIKeyQJSLPIVTMPJPJO-FYBVGQRMSA-N
XLogP1.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-Butyl 3,5-dideoxy-2,4-O-(1-methylethylidene)-L-erythro-hexuronate
CID 9881588
tert-butyl 2-[(4R,6S)-2,2,4,6-tetramethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134854540
3,5-Dideoxy-2,4-O-(1-methylethylidene)-D-erythro-hexuronic Acid 1,1-Dimethylethyl Ester
CID 15614602
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate
CID 102451497
Dimethyl 4,5,6-triacetyloxyoxane-2,3-dicarboxylate
CID 298231
Isobutyl glucuronide, methyl ester, triacetate
CID 91752370
Isopentyl glucuronide, methyl ester, triacetate
CID 91752374
(S)-2-Methylbutyl glucuronide, methyl ester, triacetate
CID 91752394
1,1-Dimethylethyl 6-formyl-2,2-dimethyl-1,3-dioxane-4-acetate
CID 15614601
tert-butyl 2-[(4R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 44187694
Methyl 4,5-diacetyloxy-6-methoxy-3-methyloxane-2-carboxylate
CID 57828255
Methyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate
CID 58676687

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate?
The IUPAC name of tert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate (CID 134895337) is tert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate is CO[C@H]1O[C@H](C)C(=O)C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate?
The InChIKey is QJSLPIVTMPJPJO-FYBVGQRMSA-N. The full InChI is InChI=1S/C12H20O5/c1-7-9(13)6-8(11(15-5)16-7)10(14)17-12(2,3)4/h7-8,11H,6H2,1-5H3/t7-,8+,11+/m1/s1.
What are the key properties of tert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate?
tert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,6R)-2-methoxy-6-methyl-5-oxooxane-3-carboxylate is sourced from PubChem (CID 134895337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).