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84-16-2 molecular structure
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4-[(3S,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol

ChemBase ID: 169963
Molecular Formular: C18H22O2
Molecular Mass: 270.36608
Monoisotopic Mass: 270.16197994
SMILES and InChIs

SMILES:
c1(ccc(cc1)[C@H]([C@@H](c1ccc(cc1)O)CC)CC)O
Canonical SMILES:
CC[C@@H]([C@@H](c1ccc(cc1)O)CC)c1ccc(cc1)O
InChI:
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18-/m1/s1
InChIKey:
PBBGSZCBWVPOOL-QZTJIDSGSA-N

Cite this record

CBID:169963 http://www.chembase.cn/molecule-169963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3S,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol
IUPAC Traditional name
4-[(3S,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol
Synonyms
rel-4,4'-[(1R,2S)-1,2-Diethyl-1,2-ethanediyl]bisphenol
meso-3,4-Di(p-hydroxyphenyl)-n-hexane
Cycloestrol
Erythrohexestrol
Estrifar
Hexron
Hormoestrol
Mesohexestrol
NSC 9894
Sinestrol
Synestrol
Synoestrol
Synthovo
Syntrogene
Estronal
meso-Hexestrol
Hexestrol
CAS Number
84-16-2
PubChem SID
162264095
PubChem CID
688058

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H295300 external link Add to cart
PubChem 688058 external link
Data Source Data ID Price
TRC
H295300 external link Add to cart Please log in.
Data Source Data ID
PubChem 688058 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.926587  H Acceptors
H Donor LogD (pH = 5.5) 5.3656373 
LogD (pH = 7.4) 5.36437  Log P 5.3656535 
Molar Refractivity 82.6572 cm3 Polarizability 32.048504 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
185-188°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H295300 external link
Estrogen; antineoplastic (hormonal).

REFERENCES

REFERENCES

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  • • Aboul-Enein, H.Y., et al.: Anal. Profiles Drug Subs., 11, 347 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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