[(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate

C9H18O5 — CID 72697110

IUPAC[(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O5/c1-6(2)3-9(13)14-5-8(12)7(11)4-10/h6-8,10-12H,3-5H2,1-2H3/t7-,8-/m1/s1
InChIKeyCGJMAAGDQABEAL-HTQZYQBOSA-N
MW206.24 g/mol
LogP-0.71
Rot. Bonds6

About [(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate

[(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate (PubChem CID 72697110) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is [(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate
PubChem CID72697110
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name[(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O5/c1-6(2)3-9(13)14-5-8(12)7(11)4-10/h6-8,10-12H,3-5H2,1-2H3/t7-,8-/m1/s1
InChIKeyCGJMAAGDQABEAL-HTQZYQBOSA-N
XLogP-0.71
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate?
The IUPAC name of [(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate (CID 72697110) is [(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate?
The canonical SMILES for [(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate is CC(C)CC(=O)OC[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate?
The InChIKey is CGJMAAGDQABEAL-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H18O5/c1-6(2)3-9(13)14-5-8(12)7(11)4-10/h6-8,10-12H,3-5H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of [(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate?
[(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate has a molecular weight of 206.24 g/mol, XLogP of -0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3,4-trihydroxybutyl] 3-methylbutanoate is sourced from PubChem (CID 72697110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).