Home > Compound List > Compound details
21499-24-1 molecular structure
click picture or here to close

(3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-2-benzopyran-1-one

ChemBase ID: 305133
Molecular Formular: C18H18O5
Molecular Mass: 314.33252
Monoisotopic Mass: 314.11542368
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)C[C@@H](OC2=O)CCc1ccc(cc1)OC)O)O
Canonical SMILES:
COc1ccc(cc1)CC[C@@H]1OC(=O)c2c(C1)cc(cc2O)O
InChI:
InChI=1S/C18H18O5/c1-22-14-5-2-11(3-6-14)4-7-15-9-12-8-13(19)10-16(20)17(12)18(21)23-15/h2-3,5-6,8,10,15,19-20H,4,7,9H2,1H3/t15-/m0/s1
InChIKey:
TYFJTEPDESMEHE-HNNXBMFYSA-N

Cite this record

CBID:305133 http://www.chembase.cn/molecule-305133.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-2-benzopyran-1-one
IUPAC Traditional name
(3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2-benzopyran-1-one
Synonyms
Agrimonolide
CAS Number
21499-24-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01544
Data Source Data ID Price
BioBioPha
BBP01544 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.509654  H Acceptors
H Donor LogD (pH = 5.5) 4.218858 
LogD (pH = 7.4) 4.186997  Log P 4.2192793 
Molar Refractivity 85.4567 cm3 Polarizability 32.874954 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
99.0 expand Show data source

DETAILS

DETAILS

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