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53685-07-7 molecular structure
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(3aS,4R,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-[(triphenylmethoxy)methyl]-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol

ChemBase ID: 173843
Molecular Formular: C29H32O6
Molecular Mass: 476.56078
Monoisotopic Mass: 476.21988874
SMILES and InChIs

SMILES:
O1[C@@H]([C@H]([C@@H]2[C@H]([C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(O2)(C)C)O)OC
Canonical SMILES:
CO[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2[C@@H]([C@@H]1O)OC(O2)(C)C
InChI:
InChI=1S/C29H32O6/c1-28(2)34-25-23(33-27(31-3)24(30)26(25)35-28)19-32-29(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23-27,30H,19H2,1-3H3/t23-,24-,25+,26-,27+/m1/s1
InChIKey:
XRRQNVSMIVDBQX-SEFGFODJSA-N

Cite this record

CBID:173843 http://www.chembase.cn/molecule-173843.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,4R,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-[(triphenylmethoxy)methyl]-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
IUPAC Traditional name
(3aS,4R,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-[(triphenylmethoxy)methyl]-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
Synonyms
Methyl 3,4-O-(1-Methylethylidene)-6-O-(trimphenylmethyl)-α-D-galactopyranoside
Methyl 3,4-O-Isopropylidene-6-O-trityl-α-D-galactopyranoside
CAS Number
53685-07-7
PubChem SID
164229753
PubChem CID
13829331

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M314730 external link Add to cart
PubChem 13829331 external link
Data Source Data ID Price
TRC
M314730 external link Add to cart Please log in.
Data Source Data ID
PubChem 13829331 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.358224  H Acceptors
H Donor LogD (pH = 5.5) 5.2130933 
LogD (pH = 7.4) 5.213089  Log P 5.2130938 
Molar Refractivity 132.683 cm3 Polarizability 52.377327 Å3
Polar Surface Area 66.38 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Foam expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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