1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one

C9H16O2 — CID 126586490

IUPAC1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one
SMILES[3H][C@H]1C[C@H](C)[C@@H](C(=O)CCC)O1
InChIInChI=1S/C9H16O2/c1-3-4-8(10)9-7(2)5-6-11-9/h7,9H,3-6H2,1-2H3/t7-,9-/m0/s1/i6T/t6-,7-,9-
InChIKeyPUYZAITXUNXLSY-MBKGANGGSA-N
MW158.23 g/mol
LogP1.78
Rot. Bonds3

About 1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one

1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one (PubChem CID 126586490) has the molecular formula C9H16O2 and a molecular weight of 158.23 g/mol. Its IUPAC name is 1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one
PubChem CID126586490
Molecular FormulaC9H16O2
Molecular Weight158.23 g/mol
Exact Mass158.12
IUPAC Name1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one
SMILES[3H][C@H]1C[C@H](C)[C@@H](C(=O)CCC)O1
InChIInChI=1S/C9H16O2/c1-3-4-8(10)9-7(2)5-6-11-9/h7,9H,3-6H2,1-2H3/t7-,9-/m0/s1/i6T/t6-,7-,9-
InChIKeyPUYZAITXUNXLSY-MBKGANGGSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one?
The IUPAC name of 1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one (CID 126586490) is 1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one.
What is the SMILES notation for 1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one?
The canonical SMILES for 1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one is [3H][C@H]1C[C@H](C)[C@@H](C(=O)CCC)O1.
What is the InChIKey of 1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one?
The InChIKey is PUYZAITXUNXLSY-MBKGANGGSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-8(10)9-7(2)5-6-11-9/h7,9H,3-6H2,1-2H3/t7-,9-/m0/s1/i6T/t6-,7-,9-.
What are the key properties of 1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one?
1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one has a molecular weight of 158.23 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butan-1-one is sourced from PubChem (CID 126586490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).