[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate

C11H18O7 — CID 121245910

IUPAC[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(O)[C@@H](C)C(O)C1OC(C)=O
InChIInChI=1S/C11H18O7/c1-5-9(14)10(17-7(3)13)8(18-11(5)15)4-16-6(2)12/h5,8-11,14-15H,4H2,1-3H3/t5-,8?,9?,10?,11?/m0/s1
InChIKeyWREKRXCSRIOXNE-NORXJEGBSA-N
MW262.26 g/mol
LogP-0.80
Rot. Bonds3

About [(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate

[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate (PubChem CID 121245910) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is [(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
PubChem CID121245910
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(O)[C@@H](C)C(O)C1OC(C)=O
InChIInChI=1S/C11H18O7/c1-5-9(14)10(17-7(3)13)8(18-11(5)15)4-16-6(2)12/h5,8-11,14-15H,4H2,1-3H3/t5-,8?,9?,10?,11?/m0/s1
InChIKeyWREKRXCSRIOXNE-NORXJEGBSA-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

[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 118473583
(3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate
CID 59701764
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 86736895
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate (CID 121245910) is [(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(O)[C@@H](C)C(O)C1OC(C)=O.
What is the InChIKey of [(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate?
The InChIKey is WREKRXCSRIOXNE-NORXJEGBSA-N. The full InChI is InChI=1S/C11H18O7/c1-5-9(14)10(17-7(3)13)8(18-11(5)15)4-16-6(2)12/h5,8-11,14-15H,4H2,1-3H3/t5-,8?,9?,10?,11?/m0/s1.
What are the key properties of [(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate?
[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl 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 [(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 121245910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).