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65758-50-1 molecular structure
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(4aS,6R,7S)-2,2-dimethyl-6-[(triphenylmethoxy)methyl]-hexahydrofuro[3,2-d][1,3]dioxin-7-ol

ChemBase ID: 160683
Molecular Formular: C28H30O5
Molecular Mass: 446.5348
Monoisotopic Mass: 446.20932406
SMILES and InChIs

SMILES:
[C@H]1(O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]2COC(OC12)(C)C
Canonical SMILES:
O[C@H]1[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]2C1OC(C)(C)OC2
InChI:
InChI=1S/C28H30O5/c1-27(2)30-19-24-26(33-27)25(29)23(32-24)18-31-28(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-26,29H,18-19H2,1-2H3/t23-,24+,25+,26?/m1/s1
InChIKey:
BVJKCDWHERTVGS-VHNWMKGBSA-N

Cite this record

CBID:160683 http://www.chembase.cn/molecule-160683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,6R,7S)-2,2-dimethyl-6-[(triphenylmethoxy)methyl]-hexahydrofuro[3,2-d][1,3]dioxin-7-ol
IUPAC Traditional name
(4aS,6R,7S)-2,2-dimethyl-6-[(triphenylmethoxy)methyl]-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
Synonyms
2,5-Anhydro-1,3-O-(1-methylethylidene)-6-O-(triphenylmethyl)-D-glucitol
2,5-Anhydro-1,3-O-isopropylidene-6-O-trityl-D-glucitol
CAS Number
65758-50-1
PubChem SID
162254818
PubChem CID
46783502

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A648675 external link Add to cart
PubChem 46783502 external link
Data Source Data ID Price
TRC
A648675 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783502 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.050739  H Acceptors
H Donor LogD (pH = 5.5) 4.9341908 
LogD (pH = 7.4) 4.93419  Log P 4.9341908 
Molar Refractivity 126.9019 cm3 Polarizability 49.84534 Å3
Polar Surface Area 57.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
185-186°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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