(1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene

C14H24O — CID 59711789

IUPAC(1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)C1=C(C(C)(C)C)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C14H24O/c1-13(2,3)11-9-7-8-10(15-9)12(11)14(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10+
InChIKeyWKNJGTUKTZNGOG-AOOOYVTPSA-N
MW208.34 g/mol
LogP3.94
Rot. Bonds

About (1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene

(1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 59711789) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is (1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID59711789
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name(1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)C1=C(C(C)(C)C)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C14H24O/c1-13(2,3)11-9-7-8-10(15-9)12(11)14(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10+
InChIKeyWKNJGTUKTZNGOG-AOOOYVTPSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Theaspirane
CID 61953
1-Oxaspiro[4.5]dec-6-ene, 2,6,10,10-tetramethyl-, (2R,5R)-rel-
CID 11298500
1-Oxaspiro(4.5)dec-6-ene, 2,6,10,10-tetramethyl-, (2R,5S)-rel-
CID 11435500
1-Oxaspiro(4.5)dec-6-ene, 2,6,10,10-tetramethyl-, (2S,5S)-
CID 6431226
1-Oxaspiro(4.5)dec-6-ene, 2,6,10,10-tetramethyl-, (2R,5S)-
CID 21155955
2-Cyclohexyl-3,4-dimethyl-2,5-dihydrofuran
CID 20816774
Dimethyl-7-oxabicyclo[2.2.1]hept-5-ene
CID 89932960
(2R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-ene
CID 181807
6-Methoxy-1,2,3,3-tetramethylcyclohexene
CID 11041115
4,5-dimethyl-2-(2,4,4-trimethylpentyl)-3,6-dihydro-2H-pyran
CID 101793271
4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran
CID 122233548
2-Oxabicyclo [4,4,0] dec-9-ene-1,3,7,7-tetramethyl
CID 91750427

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 59711789) is (1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene is CC(C)(C)C1=C(C(C)(C)C)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is WKNJGTUKTZNGOG-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H24O/c1-13(2,3)11-9-7-8-10(15-9)12(11)14(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10+.
What are the key properties of (1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene?
(1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 208.34 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 59711789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).