Basic information
- CAS
64860-67-9- Standard SMILES
CO[C@@H]1O[C@H]2O[C@@]3(CN4CCCCC4)[C@@H]1[C@H](C[C@@H]3O)[C@H]2C- InChIKey
KZSHXABWNBVUTK-GBIHRFPISA-N- Molecular formula
- C16H27NO4
- Average molar mass
- 297.39 g/mol
- Monoisotopic mass
- 297.19400834
Overview
Valperinol is a small molecule drug. Valperinol has a monoisotopic molecular weight of 297.19 Da.
Names & identifiers
- Preferred name
- Valperinol
- IUPAC
- (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
- English name
- Valperinol
- Molecular formula
- C16H27NO4
- Molecular weight
- 297.39
Names & synonyms
ValperinolValperinolumGA 30-905580OD29R6MDTXSID501024325GA-3090569055-89-6RefChem:933914DTXCID9015085533-piperidinomethyl-4-hydroxy-8-methoxy-10-methyl-2,9-dioxatricyclo(4,3,1,0(3,7))decane64860-67-9UNII-580OD29R6M
Show more names
GA-30-9052,5-Methanocyclopenta-1,3-dioxin-7-ol, hexahydro-4-methoxy-8-methyl-7a-(1-piperidinylmethyl)-, (2R,4R,4aS,5R,7S,7aR,8R)-rel-
Valperinol [INN]2,5-Methanocyclopenta-1,3-dioxin-7-ol, hexahydro-4-methoxy-8-methyl-7a-(1-piperidinylmethyl)-, (2R-(2alpha,4alpha,4abeta,5alpha,7beta,7abeta,8R*))-Valperinolum [INN-Latin]CHEMBL39896713alpha,7alpha-Methano-5alpha-methoxy-10alpha-methyl-1beta-piperidinomethyl-2,4-dioxa-6beta-bicyclo(4.3.0)nonan-9beta-olNS00123051Q7912583(2R*,4R*,4aS*,5R*,7S*,7aR*,8R*)-Hexahydro-4-methoxy-8-methyl-7a(piperidinomethyl)-2,5-methanocyclopenta-m-dioxin-7-ol
Database identifiers
- CAS
64860-67-9、69055-89-6- PubChem CID
- 68849
- DTXSID
DTXSID501024325- ChEMBL
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 400
Physicochemical properties
- Boiling point
- 409.494 · 409.494±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.22 · 1.220±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.007 · 14.007±0.70(predicted)
- FDA UNII
- 580 OD29R6M · 580OD29R6M
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
Lanospharma Laboratories Co.,Ltd13440048448 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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