methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate

C13H18O9 — CID 100924415

IUPACmethyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H18O9/c1-6(14)20-9-5-19-12(13(17)18-4)11(22-8(3)16)10(9)21-7(2)15/h9-12H,5H2,1-4H3/t9-,10+,11+,12-/m1/s1
InChIKeyQJTZNWRABBGSCY-NOOOWODRSA-N
MW318.28 g/mol
LogP-0.65
Rot. Bonds4

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

methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate (PubChem CID 100924415) has the molecular formula C13H18O9 and a molecular weight of 318.28 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate
PubChem CID100924415
Molecular FormulaC13H18O9
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Namemethyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H18O9/c1-6(14)20-9-5-19-12(13(17)18-4)11(22-8(3)16)10(9)21-7(2)15/h9-12H,5H2,1-4H3/t9-,10+,11+,12-/m1/s1
InChIKeyQJTZNWRABBGSCY-NOOOWODRSA-N
XLogP-0.65
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-0.65
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

[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
dimethyl (2R,3R,5R)-5-acetyloxy-1,4-dioxane-2,3-dicarboxylate
CID 25132626
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate
CID 6428058
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate (CID 100924415) is methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate is COC(=O)[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate?
The InChIKey is QJTZNWRABBGSCY-NOOOWODRSA-N. The full InChI is InChI=1S/C13H18O9/c1-6(14)20-9-5-19-12(13(17)18-4)11(22-8(3)16)10(9)21-7(2)15/h9-12H,5H2,1-4H3/t9-,10+,11+,12-/m1/s1.
What are the key properties of methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate?
methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate has a molecular weight of 318.28 g/mol, XLogP of -0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate is sourced from PubChem (CID 100924415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).