(2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

C13H22O2 — CID 138981382

IUPAC(2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESC=CCC[C@]1(O)C2(C)CC[C@@H](O2)C1(C)C
InChIInChI=1S/C13H22O2/c1-5-6-8-13(14)11(2,3)10-7-9-12(13,4)15-10/h5,10,14H,1,6-9H2,2-4H3/t10-,12?,13-/m1/s1
InChIKeyLATXEZYUOLZKRA-SJMSNRFBSA-N
MW210.32 g/mol
LogP2.66
Rot. Bonds3

About (2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

(2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol (PubChem CID 138981382) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
PubChem CID138981382
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESC=CCC[C@]1(O)C2(C)CC[C@@H](O2)C1(C)C
InChIInChI=1S/C13H22O2/c1-5-6-8-13(14)11(2,3)10-7-9-12(13,4)15-10/h5,10,14H,1,6-9H2,2-4H3/t10-,12?,13-/m1/s1
InChIKeyLATXEZYUOLZKRA-SJMSNRFBSA-N
XLogP2.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.66
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 (2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol (CID 138981382) is (2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol is C=CCC[C@]1(O)C2(C)CC[C@@H](O2)C1(C)C.
What is the InChIKey of (2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol?
The InChIKey is LATXEZYUOLZKRA-SJMSNRFBSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-6-8-13(14)11(2,3)10-7-9-12(13,4)15-10/h5,10,14H,1,6-9H2,2-4H3/t10-,12?,13-/m1/s1.
What are the key properties of (2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol?
(2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol has a molecular weight of 210.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 138981382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).