methyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate

C12H20O5 — CID 91083782

IUPACmethyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate
SMILESCOC(=O)C1OC(C)C(OC(C)=O)C(C)C1C
InChIInChI=1S/C12H20O5/c1-6-7(2)11(12(14)15-5)16-8(3)10(6)17-9(4)13/h6-8,10-11H,1-5H3
InChIKeyPVXWUGHYFFGSEV-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.15
Rot. Bonds2

About methyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate

methyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate (PubChem CID 91083782) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate
PubChem CID91083782
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namemethyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate
SMILESCOC(=O)C1OC(C)C(OC(C)=O)C(C)C1C
InChIInChI=1S/C12H20O5/c1-6-7(2)11(12(14)15-5)16-8(3)10(6)17-9(4)13/h6-8,10-11H,1-5H3
InChIKeyPVXWUGHYFFGSEV-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Liguhodgcins B
CID 60154790
methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
Methyl 5-acetyloxy-6-fluoro-3,4-dimethyloxane-2-carboxylate
CID 122607477
methyl (2S,4R,6S)-4,6-dimethyloxane-2-carboxylate
CID 21679881
methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate
CID 57408605
Propan-2-yl 3-methyl-4-propyloxane-2-carboxylate
CID 134840085
Methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023814
Ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 3115867
methyl (2S,4S,6R)-4,6-dimethyloxane-2-carboxylate
CID 21679882
methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate
CID 71466390
Methyl 4,6-dimethyloxane-2-carboxylate
CID 73823616
(R)-trans-4-(2-n-hexyloxypropanoyloxy)cyclohexane carboxylic acid
CID 22844817

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate?
The IUPAC name of methyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate (CID 91083782) is methyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate.
What is the SMILES notation for methyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate?
The canonical SMILES for methyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate is COC(=O)C1OC(C)C(OC(C)=O)C(C)C1C.
What is the InChIKey of methyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate?
The InChIKey is PVXWUGHYFFGSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-6-7(2)11(12(14)15-5)16-8(3)10(6)17-9(4)13/h6-8,10-11H,1-5H3.
What are the key properties of methyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate?
methyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate is sourced from PubChem (CID 91083782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).