2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid

C14H20O9 — CID 15343953

IUPAC2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](CC(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C14H20O9/c1-6-12(21-7(2)15)14(23-9(4)17)13(22-8(3)16)10(20-6)5-11(18)19/h6,10,12-14H,5H2,1-4H3,(H,18,19)/t6-,10-,12+,13+,14+/m0/s1
InChIKeyPYVYNZRWVIXFRI-XRYYQZTJSA-N
MW332.31 g/mol
LogP0.04
Rot. Bonds5

About 2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid

2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid (PubChem CID 15343953) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid
PubChem CID15343953
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](CC(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C14H20O9/c1-6-12(21-7(2)15)14(23-9(4)17)13(22-8(3)16)10(20-6)5-11(18)19/h6,10,12-14H,5H2,1-4H3,(H,18,19)/t6-,10-,12+,13+,14+/m0/s1
InChIKeyPYVYNZRWVIXFRI-XRYYQZTJSA-N
XLogP0.04
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid with MolForge

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Related Compounds

[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
CID 90364742
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate
CID 59591654
2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid
CID 134482395
3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid
CID 22823286
[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate
CID 134350670
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid (CID 15343953) is 2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](CC(=O)O)[C@H]1OC(C)=O.
What is the InChIKey of 2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid?
The InChIKey is PYVYNZRWVIXFRI-XRYYQZTJSA-N. The full InChI is InChI=1S/C14H20O9/c1-6-12(21-7(2)15)14(23-9(4)17)13(22-8(3)16)10(20-6)5-11(18)19/h6,10,12-14H,5H2,1-4H3,(H,18,19)/t6-,10-,12+,13+,14+/m0/s1.
What are the key properties of 2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid?
2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid has a molecular weight of 332.31 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid is sourced from PubChem (CID 15343953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).