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

C11H20O6 — CID 58925626

IUPAC[(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)OC1(C)C
InChIInChI=1S/C11H20O6/c1-5(2)9(14)16-8-6(12)7(13)10(15)17-11(8,3)4/h5-8,10,12-13,15H,1-4H3/t6-,7+,8+,10-/m1/s1
InChIKeyXIZOJEBAIZXTSP-CHIQAWFVSA-N
MW248.27 g/mol
LogP-0.60
Rot. Bonds2

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

[(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate (PubChem CID 58925626) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is [(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate
PubChem CID58925626
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name[(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)OC1(C)C
InChIInChI=1S/C11H20O6/c1-5(2)9(14)16-8-6(12)7(13)10(15)17-11(8,3)4/h5-8,10,12-13,15H,1-4H3/t6-,7+,8+,10-/m1/s1
InChIKeyXIZOJEBAIZXTSP-CHIQAWFVSA-N
XLogP-0.60
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate?
The IUPAC name of [(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate (CID 58925626) is [(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)OC1(C)C.
What is the InChIKey of [(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate?
The InChIKey is XIZOJEBAIZXTSP-CHIQAWFVSA-N. The full InChI is InChI=1S/C11H20O6/c1-5(2)9(14)16-8-6(12)7(13)10(15)17-11(8,3)4/h5-8,10,12-13,15H,1-4H3/t6-,7+,8+,10-/m1/s1.
What are the key properties of [(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate?
[(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate has a molecular weight of 248.27 g/mol, XLogP of -0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 58925626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).