(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene

C9H14O — CID 46217809

IUPAC(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
SMILESC[C@@H]1C[C@@H](C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H14O/c1-6-5-7(2)9-4-3-8(6)10-9/h3-4,6-9H,5H2,1-2H3/t6-,7-,8-,9+/m1/s1
InChIKeyXZHUNUDCPKXLHW-BGZDPUMWSA-N
MW138.21 g/mol
LogP1.99
Rot. Bonds

About (1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene

(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene (PubChem CID 46217809) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
PubChem CID46217809
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
SMILESC[C@@H]1C[C@@H](C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H14O/c1-6-5-7(2)9-4-3-8(6)10-9/h3-4,6-9H,5H2,1-2H3/t6-,7-,8-,9+/m1/s1
InChIKeyXZHUNUDCPKXLHW-BGZDPUMWSA-N
XLogP1.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene with MolForge

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Related Compounds

(4R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 130349286
(1R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 118888772
5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 130388080
deuterium monohydride;1,2-dimethylcyclopropane
CID 159192336
3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen
CID 143301636
(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-ol
CID 146049529
(1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol
CID 176685775
(5S)-3-methyl-6-oxabicyclo[3.1.1]heptane
CID 154522264
(1R,3R,4R,6R)-4,6-dimethylcyclohexane-1,3-diol
CID 131177200
trans-(1S,4S)-1,2,3,4-tetramethylcyclopentane
CID 58443772
trans-(1S,2S)-2-methylcyclopropan-1-ol
CID 13410812
[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 134856342

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene?
The IUPAC name of (1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene (CID 46217809) is (1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for (1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for (1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene is C[C@@H]1C[C@@H](C)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene?
The InChIKey is XZHUNUDCPKXLHW-BGZDPUMWSA-N. The full InChI is InChI=1S/C9H14O/c1-6-5-7(2)9-4-3-8(6)10-9/h3-4,6-9H,5H2,1-2H3/t6-,7-,8-,9+/m1/s1.
What are the key properties of (1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene?
(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene has a molecular weight of 138.21 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 46217809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).