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

C17H24O11 — CID 134482395

IUPAC2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid
SMILESCC(=O)OCC[C@H]1O[C@H](CC(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O11/c1-8(18)24-6-5-12-15(25-9(2)19)17(27-11(4)21)16(26-10(3)20)13(28-12)7-14(22)23/h12-13,15-17H,5-7H2,1-4H3,(H,22,23)/t12-,13-,15-,16-,17+/m1/s1
InChIKeyUEESBXCBHNIPQT-HSMRXVHUSA-N
MW404.37 g/mol
LogP-0.02
Rot. Bonds8

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

2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid (PubChem CID 134482395) has the molecular formula C17H24O11 and a molecular weight of 404.37 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid
PubChem CID134482395
Molecular FormulaC17H24O11
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid
SMILESCC(=O)OCC[C@H]1O[C@H](CC(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O11/c1-8(18)24-6-5-12-15(25-9(2)19)17(27-11(4)21)16(26-10(3)20)13(28-12)7-14(22)23/h12-13,15-17H,5-7H2,1-4H3,(H,22,23)/t12-,13-,15-,16-,17+/m1/s1
InChIKeyUEESBXCBHNIPQT-HSMRXVHUSA-N
XLogP-0.02
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

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
2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid
CID 15343953
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate
CID 10993101
2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylacetic acid
CID 132577465
[3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate
CID 71106674
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-bromopropyl)oxan-2-yl]methyl acetate
CID 102019574
[(3R,6R)-3,4,5-triacetyloxy-6-(3-chloropropyl)oxan-2-yl]methyl acetate
CID 88974086
3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 172642177
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 102331704

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid (CID 134482395) is 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid is CC(=O)OCC[C@H]1O[C@H](CC(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid?
The InChIKey is UEESBXCBHNIPQT-HSMRXVHUSA-N. The full InChI is InChI=1S/C17H24O11/c1-8(18)24-6-5-12-15(25-9(2)19)17(27-11(4)21)16(26-10(3)20)13(28-12)7-14(22)23/h12-13,15-17H,5-7H2,1-4H3,(H,22,23)/t12-,13-,15-,16-,17+/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid?
2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid has a molecular weight of 404.37 g/mol, XLogP of -0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid is sourced from PubChem (CID 134482395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).