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101312-79-2 molecular structure
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(1S,3aR,4S,9aR)-4-(4-hydroxy-3-methoxyphenyl)-1,7-dimethoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-6-ol

ChemBase ID: 304198
Molecular Formular: C21H24O6
Molecular Mass: 372.41166
Monoisotopic Mass: 372.15728849
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)C[C@@H]1[C@@H]([C@H]2c2ccc(c(c2)OC)O)CO[C@@H]1OC)O)OC
Canonical SMILES:
CO[C@H]1OC[C@H]2[C@H]1Cc1cc(OC)c(cc1[C@@H]2c1ccc(c(c1)OC)O)O
InChI:
InChI=1S/C21H24O6/c1-24-18-7-11(4-5-16(18)22)20-13-9-17(23)19(25-2)8-12(13)6-14-15(20)10-27-21(14)26-3/h4-5,7-9,14-15,20-23H,6,10H2,1-3H3/t14-,15+,20+,21+/m1/s1
InChIKey:
PWKVHHWFBTXMHU-UFNANVBGSA-N

Cite this record

CBID:304198 http://www.chembase.cn/molecule-304198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3aR,4S,9aR)-4-(4-hydroxy-3-methoxyphenyl)-1,7-dimethoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-6-ol
IUPAC Traditional name
(1S,3aR,4S,9aR)-4-(4-hydroxy-3-methoxyphenyl)-1,7-dimethoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-6-ol
Synonyms
Tsugacetal
Formosanol
CAS Number
101312-79-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00307
Data Source Data ID Price
BioBioPha
BBP00307 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.83327  H Acceptors
H Donor LogD (pH = 5.5) 3.1066737 
LogD (pH = 7.4) 3.105104  Log P 3.1066937 
Molar Refractivity 100.1988 cm3 Polarizability 38.85146 Å3
Polar Surface Area 77.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

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PATENTS

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