(3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile

C10H15NO6 — CID 10514488

IUPAC(3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile
SMILESC[C@@]1(C#N)OO[C@@H](CCCCC2OCOO2)O1
InChIInChI=1S/C10H15NO6/c1-10(6-11)14-9(16-17-10)5-3-2-4-8-12-7-13-15-8/h8-9H,2-5,7H2,1H3/t8?,9-,10-/m0/s1
InChIKeyAIGPIMUCQZFRPR-AGROOBSYSA-N
MW245.23 g/mol
LogP1.35
Rot. Bonds5

About (3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile

(3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile (PubChem CID 10514488) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is (3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile.

Molecular Properties

Compound Name(3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile
PubChem CID10514488
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name(3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile
SMILESC[C@@]1(C#N)OO[C@@H](CCCCC2OCOO2)O1
InChIInChI=1S/C10H15NO6/c1-10(6-11)14-9(16-17-10)5-3-2-4-8-12-7-13-15-8/h8-9H,2-5,7H2,1H3/t8?,9-,10-/m0/s1
InChIKeyAIGPIMUCQZFRPR-AGROOBSYSA-N
XLogP1.35
TPSA79.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile?
The IUPAC name of (3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile (CID 10514488) is (3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile.
What is the SMILES notation for (3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile?
The canonical SMILES for (3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile is C[C@@]1(C#N)OO[C@@H](CCCCC2OCOO2)O1.
What is the InChIKey of (3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile?
The InChIKey is AIGPIMUCQZFRPR-AGROOBSYSA-N. The full InChI is InChI=1S/C10H15NO6/c1-10(6-11)14-9(16-17-10)5-3-2-4-8-12-7-13-15-8/h8-9H,2-5,7H2,1H3/t8?,9-,10-/m0/s1.
What are the key properties of (3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile?
(3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile has a molecular weight of 245.23 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile is sourced from PubChem (CID 10514488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).