(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol

C9H14O2 — CID 59483007

IUPAC(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol
SMILESC=C1C[C@]2(CC)OC[C@H]1[C@@H]2O
InChIInChI=1S/C9H14O2/c1-3-9-4-6(2)7(5-11-9)8(9)10/h7-8,10H,2-5H2,1H3/t7-,8+,9+/m1/s1
InChIKeyNNRJIIKIGFUEPF-VGMNWLOBSA-N
MW154.21 g/mol
LogP1.10
Rot. Bonds1

About (1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol

(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol (PubChem CID 59483007) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol
PubChem CID59483007
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol
SMILESC=C1C[C@]2(CC)OC[C@H]1[C@@H]2O
InChIInChI=1S/C9H14O2/c1-3-9-4-6(2)7(5-11-9)8(9)10/h7-8,10H,2-5H2,1H3/t7-,8+,9+/m1/s1
InChIKeyNNRJIIKIGFUEPF-VGMNWLOBSA-N
XLogP1.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of (1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol (CID 59483007) is (1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for (1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for (1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol is C=C1C[C@]2(CC)OC[C@H]1[C@@H]2O.
What is the InChIKey of (1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol?
The InChIKey is NNRJIIKIGFUEPF-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-9-4-6(2)7(5-11-9)8(9)10/h7-8,10H,2-5H2,1H3/t7-,8+,9+/m1/s1.
What are the key properties of (1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol?
(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol has a molecular weight of 154.21 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 59483007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).