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

C10H18O3 — CID 16727788

IUPAC(1R,6S)-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESCCCCCC[C@@]12COOC[C@@H]1O2
InChIInChI=1S/C10H18O3/c1-2-3-4-5-6-10-8-12-11-7-9(10)13-10/h9H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyKNZCXZVYHJACPH-VHSXEESVSA-N
MW186.25 g/mol
LogP2.06
Rot. Bonds5

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

(1R,6S)-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane (PubChem CID 16727788) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (1R,6S)-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S)-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane
PubChem CID16727788
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(1R,6S)-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESCCCCCC[C@@]12COOC[C@@H]1O2
InChIInChI=1S/C10H18O3/c1-2-3-4-5-6-10-8-12-11-7-9(10)13-10/h9H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyKNZCXZVYHJACPH-VHSXEESVSA-N
XLogP2.06
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1R,6S)-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S)-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane (CID 16727788) is (1R,6S)-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S)-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S)-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane is CCCCCC[C@@]12COOC[C@@H]1O2.
What is the InChIKey of (1R,6S)-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane?
The InChIKey is KNZCXZVYHJACPH-VHSXEESVSA-N. The full InChI is InChI=1S/C10H18O3/c1-2-3-4-5-6-10-8-12-11-7-9(10)13-10/h9H,2-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of (1R,6S)-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane?
(1R,6S)-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane has a molecular weight of 186.25 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 16727788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).