2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol

C14H22O2 — CID 5363759

IUPAC2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESC=C(C)/C=C/C12OC1(C)CCC(O)C2(C)C
InChIInChI=1S/C14H22O2/c1-10(2)6-9-14-12(3,4)11(15)7-8-13(14,5)16-14/h6,9,11,15H,1,7-8H2,2-5H3/b9-6+
InChIKeyISUAUJDTROMBDT-RMKNXTFCSA-N
MW222.33 g/mol
LogP2.83
Rot. Bonds2

About 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol

2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol (PubChem CID 5363759) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol
PubChem CID5363759
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESC=C(C)/C=C/C12OC1(C)CCC(O)C2(C)C
InChIInChI=1S/C14H22O2/c1-10(2)6-9-14-12(3,4)11(15)7-8-13(14,5)16-14/h6,9,11,15H,1,7-8H2,2-5H3/b9-6+
InChIKeyISUAUJDTROMBDT-RMKNXTFCSA-N
XLogP2.83
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Antheraxanthin A
CID 5281223
Neoxanthin
CID 5282217
Violaxanthin
CID 448438
Diadinoxanthin
CID 6449888
Lutein 5,6-epoxide
CID 5281244
Xanthoxin
CID 5282222
all-trans-Neoxanthin
CID 5281247
9-cis-Violaxanthin
CID 5282218
Cryptoxanthin epoxide
CID 14251657
Cryptoxanthin diepoxide
CID 14558488
(3S,5R,6S)-beta-cryptoxanthin 5,6-epoxide
CID 23256985
Luteoxanthin
CID 12112747

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol?
The IUPAC name of 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol (CID 5363759) is 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol is C=C(C)/C=C/C12OC1(C)CCC(O)C2(C)C.
What is the InChIKey of 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol?
The InChIKey is ISUAUJDTROMBDT-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)6-9-14-12(3,4)11(15)7-8-13(14,5)16-14/h6,9,11,15H,1,7-8H2,2-5H3/b9-6+.
What are the key properties of 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol?
2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol has a molecular weight of 222.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-oxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 5363759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).