(1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol

C13H24O2 — CID 71017919

IUPAC(1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol
SMILESC[C@@H]1[C@@H]2CC[C@@H](O2)[C@H](C)C1(O)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-8-10-6-7-11(15-10)9(2)13(8,14)12(3,4)5/h8-11,14H,6-7H2,1-5H3/t8-,9+,10+,11-,13?
InChIKeyFPMXOXIXANDSBY-XVSPVTEWSA-N
MW212.33 g/mol
LogP2.60
Rot. Bonds

About (1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol

(1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol (PubChem CID 71017919) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol
PubChem CID71017919
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol
SMILESC[C@@H]1[C@@H]2CC[C@@H](O2)[C@H](C)C1(O)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-8-10-6-7-11(15-10)9(2)13(8,14)12(3,4)5/h8-11,14H,6-7H2,1-5H3/t8-,9+,10+,11-,13?
InChIKeyFPMXOXIXANDSBY-XVSPVTEWSA-N
XLogP2.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol (CID 71017919) is (1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol is C[C@@H]1[C@@H]2CC[C@@H](O2)[C@H](C)C1(O)C(C)(C)C.
What is the InChIKey of (1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol?
The InChIKey is FPMXOXIXANDSBY-XVSPVTEWSA-N. The full InChI is InChI=1S/C13H24O2/c1-8-10-6-7-11(15-10)9(2)13(8,14)12(3,4)5/h8-11,14H,6-7H2,1-5H3/t8-,9+,10+,11-,13?.
What are the key properties of (1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol?
(1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol has a molecular weight of 212.33 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-3-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 71017919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).