(1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene

C10H16O — CID 59638508

IUPAC(1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCC[C@]12C=C[C@H]([C@H](C)O1)[C@H]2C
InChIInChI=1S/C10H16O/c1-4-10-6-5-9(7(10)2)8(3)11-10/h5-9H,4H2,1-3H3/t7-,8+,9+,10-/m1/s1
InChIKeyLTAIDBNXLFWFOW-XFWSIPNHSA-N
MW152.24 g/mol
LogP2.38
Rot. Bonds1

About (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene

(1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene (PubChem CID 59638508) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name(1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene
PubChem CID59638508
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCC[C@]12C=C[C@H]([C@H](C)O1)[C@H]2C
InChIInChI=1S/C10H16O/c1-4-10-6-5-9(7(10)2)8(3)11-10/h5-9H,4H2,1-3H3/t7-,8+,9+,10-/m1/s1
InChIKeyLTAIDBNXLFWFOW-XFWSIPNHSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene?
The IUPAC name of (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene (CID 59638508) is (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene is CC[C@]12C=C[C@H]([C@H](C)O1)[C@H]2C.
What is the InChIKey of (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene?
The InChIKey is LTAIDBNXLFWFOW-XFWSIPNHSA-N. The full InChI is InChI=1S/C10H16O/c1-4-10-6-5-9(7(10)2)8(3)11-10/h5-9H,4H2,1-3H3/t7-,8+,9+,10-/m1/s1.
What are the key properties of (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene?
(1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene has a molecular weight of 152.24 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 59638508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).