methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate

C12H16O9 — CID 131700717

IUPACmethyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H16O9/c1-5(13)18-8-9(11(16)17-4)21-12(20-7(3)15)10(8)19-6(2)14/h8-10,12H,1-4H3/t8?,9-,10?,12+/m0/s1
InChIKeyWKPDVIUFXMUXNU-RVOVVPELSA-N
MW304.25 g/mol
LogP-0.69
Rot. Bonds4

About methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate

methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate (PubChem CID 131700717) has the molecular formula C12H16O9 and a molecular weight of 304.25 g/mol. Its IUPAC name is methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
PubChem CID131700717
Molecular FormulaC12H16O9
Molecular Weight304.25 g/mol
Exact Mass304.08
IUPAC Namemethyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H16O9/c1-5(13)18-8-9(11(16)17-4)21-12(20-7(3)15)10(8)19-6(2)14/h8-10,12H,1-4H3/t8?,9-,10?,12+/m0/s1
InChIKeyWKPDVIUFXMUXNU-RVOVVPELSA-N
XLogP-0.69
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 71624021
methyl (2S,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 102262455
methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 168814831
methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
CID 537948
methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 67984488
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate
CID 10742133
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate
CID 15720027
methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate
CID 123719605
methyl 3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 14077890
methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 26470996
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
CID 71189239

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate?
The IUPAC name of methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate (CID 131700717) is methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate?
The InChIKey is WKPDVIUFXMUXNU-RVOVVPELSA-N. The full InChI is InChI=1S/C12H16O9/c1-5(13)18-8-9(11(16)17-4)21-12(20-7(3)15)10(8)19-6(2)14/h8-10,12H,1-4H3/t8?,9-,10?,12+/m0/s1.
What are the key properties of methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate?
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate has a molecular weight of 304.25 g/mol, XLogP of -0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate is sourced from PubChem (CID 131700717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).