2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate

C12H22O9 — CID 118326456

IUPAC2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO.CC(C)C(=O)O
InChIInChI=1S/C8H14O7.C4H8O2/c1-4(10)15-3-6(12)8(14)7(13)5(11)2-9;1-3(2)4(5)6/h6-9,12-14H,2-3H2,1H3;3H,1-2H3,(H,5,6)/t6-,7-,8-;/m1./s1
InChIKeyAKEZFZFORLFPJM-QTPPMTSNSA-N
MW310.30 g/mol
LogP-2.08
Rot. Bonds7

About 2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate

2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate (PubChem CID 118326456) has the molecular formula C12H22O9 and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate.

Molecular Properties

Compound Name2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate
PubChem CID118326456
Molecular FormulaC12H22O9
Molecular Weight310.30 g/mol
Exact Mass310.13
IUPAC Name2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO.CC(C)C(=O)O
InChIInChI=1S/C8H14O7.C4H8O2/c1-4(10)15-3-6(12)8(14)7(13)5(11)2-9;1-3(2)4(5)6/h6-9,12-14H,2-3H2,1H3;3H,1-2H3,(H,5,6)/t6-,7-,8-;/m1./s1
InChIKeyAKEZFZFORLFPJM-QTPPMTSNSA-N
XLogP-2.08
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 5-2.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate?
The IUPAC name of 2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate (CID 118326456) is 2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate.
What is the SMILES notation for 2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate?
The canonical SMILES for 2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate is CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO.CC(C)C(=O)O.
What is the InChIKey of 2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate?
The InChIKey is AKEZFZFORLFPJM-QTPPMTSNSA-N. The full InChI is InChI=1S/C8H14O7.C4H8O2/c1-4(10)15-3-6(12)8(14)7(13)5(11)2-9;1-3(2)4(5)6/h6-9,12-14H,2-3H2,1H3;3H,1-2H3,(H,5,6)/t6-,7-,8-;/m1./s1.
What are the key properties of 2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate?
2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate has a molecular weight of 310.30 g/mol, XLogP of -2.08, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate is sourced from PubChem (CID 118326456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).