[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate

C11H18O7 — CID 174063951

IUPAC[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate
SMILESCC(=O)OC1OC(CO)[C@H](O)[C@H](C)C1OC(C)=O
InChIInChI=1S/C11H18O7/c1-5-9(15)8(4-12)18-11(17-7(3)14)10(5)16-6(2)13/h5,8-12,15H,4H2,1-3H3/t5-,8?,9+,10?,11?/m0/s1
InChIKeyKKBQRLKLKSBDAA-YZXWFTFRSA-N
MW262.26 g/mol
LogP-0.80
Rot. Bonds3

About [(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate

[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate (PubChem CID 174063951) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is [(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate
PubChem CID174063951
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate
SMILESCC(=O)OC1OC(CO)[C@H](O)[C@H](C)C1OC(C)=O
InChIInChI=1S/C11H18O7/c1-5-9(15)8(4-12)18-11(17-7(3)14)10(5)16-6(2)13/h5,8-12,15H,4H2,1-3H3/t5-,8?,9+,10?,11?/m0/s1
InChIKeyKKBQRLKLKSBDAA-YZXWFTFRSA-N
XLogP-0.80
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(3R,4S,5R,6R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl] acetate
CID 146660249
[(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate
CID 174093639
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] acetate
CID 54161603
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
[(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 66723715
[(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 118900715

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate?
The IUPAC name of [(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate (CID 174063951) is [(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate.
What is the SMILES notation for [(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate?
The canonical SMILES for [(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate is CC(=O)OC1OC(CO)[C@H](O)[C@H](C)C1OC(C)=O.
What is the InChIKey of [(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate?
The InChIKey is KKBQRLKLKSBDAA-YZXWFTFRSA-N. The full InChI is InChI=1S/C11H18O7/c1-5-9(15)8(4-12)18-11(17-7(3)14)10(5)16-6(2)13/h5,8-12,15H,4H2,1-3H3/t5-,8?,9+,10?,11?/m0/s1.
What are the key properties of [(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate?
[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate has a molecular weight of 262.26 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate is sourced from PubChem (CID 174063951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).