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8066-07-7 molecular structure
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5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal

ChemBase ID: 130202
Molecular Formular: C15H22O3
Molecular Mass: 250.33338
Monoisotopic Mass: 250.15689456
SMILES and InChIs

SMILES:
C[C@@]12C[C@@H](O)CC(C)(C)[C@]1(/C=C/C(=C/C=O)/C)O2
Canonical SMILES:
O=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C
InChI:
InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/t12-,14+,15-/m0/s1
InChIKey:
ZTALKMXOHWQNIA-CFVMTHIKSA-N

Cite this record

CBID:130202 http://www.chembase.cn/molecule-130202.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal
IUPAC Traditional name
5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal
Synonyms
Xanthoxal
Xanthoxin
CAS Number
8066-07-7
PubChem SID
162224486
PubChem CID
5282222
6504642
CHEBI ID
32304
Chemspider ID
4445403
Wikipedia Title
Xanthoxin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.139684  H Acceptors
H Donor LogD (pH = 5.5) 1.6246488 
LogD (pH = 7.4) 1.6246488  Log P 1.6246488 
Molar Refractivity 72.3038 cm3 Polarizability 27.79981 Å3
Polar Surface Area 49.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Boiling Point
371.1°C expand Show data source
Density
1.15 g/mL expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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