(1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane

C10H16O3 — CID 11275425

IUPAC(1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESC1CCC([C@H]2OOC[C@@H]3O[C@@H]32)CC1
InChIInChI=1S/C10H16O3/c1-2-4-7(5-3-1)9-10-8(12-10)6-11-13-9/h7-10H,1-6H2/t8-,9+,10-/m0/s1
InChIKeyWWLIBWVKDAAICW-AEJSXWLSSA-N
MW184.23 g/mol
LogP1.66
Rot. Bonds1

About (1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane

(1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane (PubChem CID 11275425) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane
PubChem CID11275425
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESC1CCC([C@H]2OOC[C@@H]3O[C@@H]32)CC1
InChIInChI=1S/C10H16O3/c1-2-4-7(5-3-1)9-10-8(12-10)6-11-13-9/h7-10H,1-6H2/t8-,9+,10-/m0/s1
InChIKeyWWLIBWVKDAAICW-AEJSXWLSSA-N
XLogP1.66
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane (CID 11275425) is (1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane is C1CCC([C@H]2OOC[C@@H]3O[C@@H]32)CC1.
What is the InChIKey of (1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane?
The InChIKey is WWLIBWVKDAAICW-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-4-7(5-3-1)9-10-8(12-10)6-11-13-9/h7-10H,1-6H2/t8-,9+,10-/m0/s1.
What are the key properties of (1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane?
(1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane has a molecular weight of 184.23 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-2-cyclohexyl-3,4,7-trioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 11275425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).