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

C11H20O5 — CID 137383133

IUPAC[(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@H](O)C[C@H](O)OC1(C)C
InChIInChI=1S/C11H20O5/c1-6(2)10(14)15-9-7(12)5-8(13)16-11(9,3)4/h6-9,12-13H,5H2,1-4H3/t7-,8-,9+/m1/s1
InChIKeyQZMWTKNTCMYVNT-HLTSFMKQSA-N
MW232.28 g/mol
LogP0.43
Rot. Bonds2

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

[(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate (PubChem CID 137383133) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate
PubChem CID137383133
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name[(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@H](O)C[C@H](O)OC1(C)C
InChIInChI=1S/C11H20O5/c1-6(2)10(14)15-9-7(12)5-8(13)16-11(9,3)4/h6-9,12-13H,5H2,1-4H3/t7-,8-,9+/m1/s1
InChIKeyQZMWTKNTCMYVNT-HLTSFMKQSA-N
XLogP0.43
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate?
The IUPAC name of [(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate (CID 137383133) is [(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@H](O)C[C@H](O)OC1(C)C.
What is the InChIKey of [(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate?
The InChIKey is QZMWTKNTCMYVNT-HLTSFMKQSA-N. The full InChI is InChI=1S/C11H20O5/c1-6(2)10(14)15-9-7(12)5-8(13)16-11(9,3)4/h6-9,12-13H,5H2,1-4H3/t7-,8-,9+/m1/s1.
What are the key properties of [(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate?
[(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate has a molecular weight of 232.28 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 137383133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).