(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid

C10H16O6 — CID 11746497

IUPAC(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid
SMILESCC(=O)O[C@H](C)[C@H](C)[C@@H](OC(C)=O)C(=O)O
InChIInChI=1S/C10H16O6/c1-5(6(2)15-7(3)11)9(10(13)14)16-8(4)12/h5-6,9H,1-4H3,(H,13,14)/t5-,6+,9+/m0/s1
InChIKeyPUWHHCHSBRYXRF-CCGCGBOQSA-N
MW232.23 g/mol
LogP0.59
Rot. Bonds5

About (2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid

(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid (PubChem CID 11746497) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is (2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid
PubChem CID11746497
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid
SMILESCC(=O)O[C@H](C)[C@H](C)[C@@H](OC(C)=O)C(=O)O
InChIInChI=1S/C10H16O6/c1-5(6(2)15-7(3)11)9(10(13)14)16-8(4)12/h5-6,9H,1-4H3,(H,13,14)/t5-,6+,9+/m0/s1
InChIKeyPUWHHCHSBRYXRF-CCGCGBOQSA-N
XLogP0.59
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid?
The IUPAC name of (2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid (CID 11746497) is (2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid?
The canonical SMILES for (2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid is CC(=O)O[C@H](C)[C@H](C)[C@@H](OC(C)=O)C(=O)O.
What is the InChIKey of (2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid?
The InChIKey is PUWHHCHSBRYXRF-CCGCGBOQSA-N. The full InChI is InChI=1S/C10H16O6/c1-5(6(2)15-7(3)11)9(10(13)14)16-8(4)12/h5-6,9H,1-4H3,(H,13,14)/t5-,6+,9+/m0/s1.
What are the key properties of (2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid?
(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid has a molecular weight of 232.23 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid is sourced from PubChem (CID 11746497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).