Home > Compound List > Compound details
64860-67-9 molecular structure
click picture or here to close

(1R,3R,4S,6R,7S,8R,10R)-8-methoxy-10-methyl-3-(piperidin-1-ylmethyl)-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol

ChemBase ID: 130118
Molecular Formular: C16H27NO4
Molecular Mass: 297.38988
Monoisotopic Mass: 297.19400835
SMILES and InChIs

SMILES:
O1[C@@H](OC)[C@@H]2[C@@]3(O[C@@H]1[C@@H]([C@H]2C[C@@H]3O)C)CN1CCCCC1
Canonical SMILES:
CO[C@@H]1O[C@@H]2O[C@]3([C@@H]1[C@@H]([C@H]2C)C[C@@H]3O)CN1CCCCC1
InChI:
InChI=1S/C16H27NO4/c1-10-11-8-12(18)16(9-17-6-4-3-5-7-17)13(11)15(19-2)20-14(10)21-16/h10-15,18H,3-9H2,1-2H3/t10-,11-,12+,13-,14+,15-,16-/m1/s1
InChIKey:
KZSHXABWNBVUTK-GBIHRFPISA-N

Cite this record

CBID:130118 http://www.chembase.cn/molecule-130118.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3R,4S,6R,7S,8R,10R)-8-methoxy-10-methyl-3-(piperidin-1-ylmethyl)-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol
IUPAC Traditional name
(1R,3R,4S,6R,7S,8R,10R)-8-methoxy-10-methyl-3-(piperidin-1-ylmethyl)-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol
Synonyms
Valperinol
CAS Number
64860-67-9
PubChem SID
162224403
PubChem CID
68849
Chemspider ID
62082
Wikipedia Title
Valperinol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.9206705  H Acceptors
H Donor LogD (pH = 5.5) -1.8003273 
LogD (pH = 7.4) -0.21845391  Log P 1.4126402 
Molar Refractivity 77.5773 cm3 Polarizability 31.534153 Å3
Polar Surface Area 51.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Legal Status
Non-regulated expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle