3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol

C9H14O3 — CID 14030835

IUPAC3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESCOC1C(O)C2(C)C=CC1(C)O2
InChIInChI=1S/C9H14O3/c1-8-4-5-9(2,12-8)7(11-3)6(8)10/h4-7,10H,1-3H3
InChIKeyRFEBDKSSZLZSJY-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.48
Rot. Bonds1

About 3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol

3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 14030835) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
PubChem CID14030835
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESCOC1C(O)C2(C)C=CC1(C)O2
InChIInChI=1S/C9H14O3/c1-8-4-5-9(2,12-8)7(11-3)6(8)10/h4-7,10H,1-3H3
InChIKeyRFEBDKSSZLZSJY-UHFFFAOYSA-N
XLogP0.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Aureonitol
CID 25064137
(2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol
CID 164608932
(2R,3S,4R)-2-[(1E)-1,3-Butadienyl]-4-[(1E,3E)-1,3-pentadienyl]tetrahydrofuran-3-ol
CID 24764408
2-(Buta-1,3-dien-1-YL)-4-(penta-1,3-dien-1-YL)oxolan-3-OL
CID 71353983
(2S,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-ol
CID 164623701
Isoaspinonene
CID 21635251
(2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-ol
CID 102601442
Penicillar E
CID 139586334
(1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
CID 11557285
7-Oxabicyclo[2.2.1]hept-5-ene-2,3-diol
CID 349712
5,6-Dimethoxy methyl-7-oxanorbornene
CID 68965355
(4-Methyl-3,6-dihydro-2H-pyran-2,2-diyl)dimethanol
CID 21679893

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of 3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol (CID 14030835) is 3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol.
What is the SMILES notation for 3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for 3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol is COC1C(O)C2(C)C=CC1(C)O2.
What is the InChIKey of 3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is RFEBDKSSZLZSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-8-4-5-9(2,12-8)7(11-3)6(8)10/h4-7,10H,1-3H3.
What are the key properties of 3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 170.21 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 14030835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).