(1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane

C7H12O3 — CID 11819178

IUPAC(1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane
SMILESC[C@]12CCC[C@](C)(OO1)O2
InChIInChI=1S/C7H12O3/c1-6-4-3-5-7(2,8-6)10-9-6/h3-5H2,1-2H3/t6-,7+
InChIKeySABQSIQGHDNFLT-KNVOCYPGSA-N
MW144.17 g/mol
LogP1.58
Rot. Bonds

About (1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane

(1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane (PubChem CID 11819178) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane
PubChem CID11819178
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane
SMILESC[C@]12CCC[C@](C)(OO1)O2
InChIInChI=1S/C7H12O3/c1-6-4-3-5-7(2,8-6)10-9-6/h3-5H2,1-2H3/t6-,7+
InChIKeySABQSIQGHDNFLT-KNVOCYPGSA-N
XLogP1.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane (CID 11819178) is (1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane is C[C@]12CCC[C@](C)(OO1)O2.
What is the InChIKey of (1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane?
The InChIKey is SABQSIQGHDNFLT-KNVOCYPGSA-N. The full InChI is InChI=1S/C7H12O3/c1-6-4-3-5-7(2,8-6)10-9-6/h3-5H2,1-2H3/t6-,7+.
What are the key properties of (1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane?
(1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane has a molecular weight of 144.17 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane is sourced from PubChem (CID 11819178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).