[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate

C10H18O7 — CID 58429895

IUPAC[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1OC(CO)[C@H](O)C(O)C1O
InChIInChI=1S/C10H18O7/c1-4(2)9(15)17-10-8(14)7(13)6(12)5(3-11)16-10/h4-8,10-14H,3H2,1-2H3/t5?,6-,7?,8?,10-/m0/s1
InChIKeyMSYJLYKQOMTGAU-PRQIJZBASA-N
MW250.25 g/mol
LogP-2.01
Rot. Bonds3

About [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate

[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate (PubChem CID 58429895) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
PubChem CID58429895
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Name[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1OC(CO)[C@H](O)C(O)C1O
InChIInChI=1S/C10H18O7/c1-4(2)9(15)17-10-8(14)7(13)6(12)5(3-11)16-10/h4-8,10-14H,3H2,1-2H3/t5?,6-,7?,8?,10-/m0/s1
InChIKeyMSYJLYKQOMTGAU-PRQIJZBASA-N
XLogP-2.01
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-2.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-hydroxypropanoate
CID 21307880
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxypentanoate
CID 69182637
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 162991355
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-phenylpropanoate
CID 10358137
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 162991356
4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 175294305
bis[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] carbonate
CID 174841620
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-deuterioacetate
CID 141299114
[(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 118561907
2-methoxyethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate
CID 70023537
bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate
CID 22859874

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate?
The IUPAC name of [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate (CID 58429895) is [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate?
The canonical SMILES for [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate is CC(C)C(=O)O[C@@H]1OC(CO)[C@H](O)C(O)C1O.
What is the InChIKey of [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate?
The InChIKey is MSYJLYKQOMTGAU-PRQIJZBASA-N. The full InChI is InChI=1S/C10H18O7/c1-4(2)9(15)17-10-8(14)7(13)6(12)5(3-11)16-10/h4-8,10-14H,3H2,1-2H3/t5?,6-,7?,8?,10-/m0/s1.
What are the key properties of [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate?
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate has a molecular weight of 250.25 g/mol, XLogP of -2.01, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 58429895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).