(1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one

C11H18O2 — CID 11063056

IUPAC(1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCCCCC[C@H]1[C@@H]2CC[C@H]1OC2=O
InChIInChI=1S/C11H18O2/c1-2-3-4-5-8-9-6-7-10(8)13-11(9)12/h8-10H,2-7H2,1H3/t8-,9-,10+/m0/s1
InChIKeyXYDWWKDYEUNDJC-LPEHRKFASA-N
MW182.26 g/mol
LogP2.52
Rot. Bonds4

About (1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one

(1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 11063056) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID11063056
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCCCCC[C@H]1[C@@H]2CC[C@H]1OC2=O
InChIInChI=1S/C11H18O2/c1-2-3-4-5-8-9-6-7-10(8)13-11(9)12/h8-10H,2-7H2,1H3/t8-,9-,10+/m0/s1
InChIKeyXYDWWKDYEUNDJC-LPEHRKFASA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 11063056) is (1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one is CCCCC[C@H]1[C@@H]2CC[C@H]1OC2=O.
What is the InChIKey of (1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is XYDWWKDYEUNDJC-LPEHRKFASA-N. The full InChI is InChI=1S/C11H18O2/c1-2-3-4-5-8-9-6-7-10(8)13-11(9)12/h8-10H,2-7H2,1H3/t8-,9-,10+/m0/s1.
What are the key properties of (1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one?
(1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 11063056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).