(1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane

C10H18O — CID 10630730

IUPAC(1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane
SMILESCC(C)CC1CCC[C@@H]2O[C@@H]12
InChIInChI=1S/C10H18O/c1-7(2)6-8-4-3-5-9-10(8)11-9/h7-10H,3-6H2,1-2H3/t8?,9-,10-/m0/s1
InChIKeyDRSIMRNJNFMAPC-AGROOBSYSA-N
MW154.25 g/mol
LogP2.60
Rot. Bonds2

About (1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane

(1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 10630730) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID10630730
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane
SMILESCC(C)CC1CCC[C@@H]2O[C@@H]12
InChIInChI=1S/C10H18O/c1-7(2)6-8-4-3-5-9-10(8)11-9/h7-10H,3-6H2,1-2H3/t8?,9-,10-/m0/s1
InChIKeyDRSIMRNJNFMAPC-AGROOBSYSA-N
XLogP2.60
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane (CID 10630730) is (1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane is CC(C)CC1CCC[C@@H]2O[C@@H]12.
What is the InChIKey of (1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is DRSIMRNJNFMAPC-AGROOBSYSA-N. The full InChI is InChI=1S/C10H18O/c1-7(2)6-8-4-3-5-9-10(8)11-9/h7-10H,3-6H2,1-2H3/t8?,9-,10-/m0/s1.
What are the key properties of (1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane?
(1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 154.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-2-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 10630730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).