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164225998 molecular structure
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6-{4-methoxy-3-[(1r,3s,5R,7S)-3-hydroxyadamantan-1-yl]phenyl}naphthalene-2-carboxylic acid

ChemBase ID: 170088
Molecular Formular: C28H28O4
Molecular Mass: 428.51952
Monoisotopic Mass: 428.19875938
SMILES and InChIs

SMILES:
[C@]12(C[C@H]3C[C@@](C1)(C[C@H](C2)C3)O)c1cc(ccc1OC)c1ccc2c(c1)ccc(c2)C(=O)O
Canonical SMILES:
COc1ccc(cc1[C@]12C[C@@H]3C[C@@H](C1)C[C@](C2)(C3)O)c1ccc2c(c1)ccc(c2)C(=O)O
InChI:
InChI=1S/C28H28O4/c1-32-25-7-6-22(20-2-3-21-10-23(26(29)30)5-4-19(21)9-20)11-24(25)27-12-17-8-18(13-27)15-28(31,14-17)16-27/h2-7,9-11,17-18,31H,8,12-16H2,1H3,(H,29,30)/t17-,18+,27+,28-
InChIKey:
ZVFMDETWRVTMJF-GZDATYFPSA-N

Cite this record

CBID:170088 http://www.chembase.cn/molecule-170088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-{4-methoxy-3-[(1r,3s,5R,7S)-3-hydroxyadamantan-1-yl]phenyl}naphthalene-2-carboxylic acid
IUPAC Traditional name
6-{4-methoxy-3-[(1r,3s,5R,7S)-3-hydroxyadamantan-1-yl]phenyl}naphthalene-2-carboxylic acid
Synonyms
Hydroxy Adapalene
PubChem SID
164225998
PubChem CID
71748803

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H750045 external link Add to cart
PubChem 71748803 external link
Data Source Data ID Price
TRC
H750045 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748803 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9892612  H Acceptors
H Donor LogD (pH = 5.5) 3.6234996 
LogD (pH = 7.4) 1.9780971  Log P 5.1432943 
Molar Refractivity 123.754 cm3 Polarizability 50.43572 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H750045 external link
A potential metabolite of Adapalene (A225000).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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