(2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid

C12H16O9 — CID 166737306

IUPAC(2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid
SMILESCC(=O)O[C@H]1O[C@H](C(=O)O)C[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H16O9/c1-5(13)18-8-4-9(11(16)17)21-12(20-7(3)15)10(8)19-6(2)14/h8-10,12H,4H2,1-3H3,(H,16,17)/t8-,9-,10+,12-/m0/s1
InChIKeyMSKJBDYOCAYEEJ-GUDRVLHUSA-N
MW304.25 g/mol
LogP-0.39
Rot. Bonds4

About (2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid

(2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid (PubChem CID 166737306) has the molecular formula C12H16O9 and a molecular weight of 304.25 g/mol. Its IUPAC name is (2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid
PubChem CID166737306
Molecular FormulaC12H16O9
Molecular Weight304.25 g/mol
Exact Mass304.08
IUPAC Name(2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid
SMILESCC(=O)O[C@H]1O[C@H](C(=O)O)C[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H16O9/c1-5(13)18-8-4-9(11(16)17)21-12(20-7(3)15)10(8)19-6(2)14/h8-10,12H,4H2,1-3H3,(H,16,17)/t8-,9-,10+,12-/m0/s1
InChIKeyMSKJBDYOCAYEEJ-GUDRVLHUSA-N
XLogP-0.39
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate
CID 170261667
[(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate
CID 100920804
[(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
methyl (5R)-4,5-diacetyloxy-6-hydroxyoxane-2-carboxylate
CID 129298889
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2R,3S,4S)-2,3-diacetyloxyoxan-4-yl] acetate
CID 10901352
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid (CID 166737306) is (2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid is CC(=O)O[C@H]1O[C@H](C(=O)O)C[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of (2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid?
The InChIKey is MSKJBDYOCAYEEJ-GUDRVLHUSA-N. The full InChI is InChI=1S/C12H16O9/c1-5(13)18-8-4-9(11(16)17)21-12(20-7(3)15)10(8)19-6(2)14/h8-10,12H,4H2,1-3H3,(H,16,17)/t8-,9-,10+,12-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid?
(2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid has a molecular weight of 304.25 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid is sourced from PubChem (CID 166737306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).