Home > Compound List > Compound details
1287268-40-9 molecular structure
click picture or here to close

dibenzyl (1s,2R,3R,4S,5S,6S)-2,3,4,5,6-penta{[bis(benzyloxy)phosphoryl]oxy}cyclohexyl phosphate

ChemBase ID: 171650
Molecular Formular: C90H90O24P6
Molecular Mass: 1741.505766
Monoisotopic Mass: 1740.42477354
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
O=P(O[C@@H]1[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H]([C@H]([C@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1)(OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C90H90O24P6/c91-115(97-61-73-37-13-1-14-38-73,98-62-74-39-15-2-16-40-74)109-85-86(110-116(92,99-63-75-41-17-3-18-42-75)100-64-76-43-19-4-20-44-76)88(112-118(94,103-67-79-49-25-7-26-50-79)104-68-80-51-27-8-28-52-80)90(114-120(96,107-71-83-57-33-11-34-58-83)108-72-84-59-35-12-36-60-84)89(113-119(95,105-69-81-53-29-9-30-54-81)106-70-82-55-31-10-32-56-82)87(85)111-117(93,101-65-77-45-21-5-22-46-77)102-66-78-47-23-6-24-48-78/h1-60,85-90H,61-72H2/t85-,86-,87-,88+,89-,90-
InChIKey:
GWJDWRQSNJIBAE-XQSIQOSBSA-N

Cite this record

CBID:171650 http://www.chembase.cn/molecule-171650.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dibenzyl (1s,2R,3R,4S,5S,6S)-2,3,4,5,6-penta{[bis(benzyloxy)phosphoryl]oxy}cyclohexyl phosphate
IUPAC Traditional name
dibenzyl (1s,2R,3R,4S,5S,6S)-2,3,4,5,6-pentakis[(dibenzyloxyphosphoryl)oxy]cyclohexyl phosphate
Synonyms
myo-Inositol 1,2,3,4,5,6-Hexakis[bis(phenylmethyl) Phosphate]
CAS Number
1287268-40-9
PubChem SID
164227560
PubChem CID
59780370

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I666025 external link Add to cart
PubChem 59780370 external link
Data Source Data ID Price
TRC
I666025 external link Add to cart Please log in.
Data Source Data ID
PubChem 59780370 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 20.705801  LogD (pH = 7.4) 20.705801 
Log P 20.705801  Molar Refractivity 450.1512 cm3
Polarizability 180.45439 Å3 Polar Surface Area 268.56 Å2
Rotatable Bonds 48  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Light Yellow Oil 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

TRC TRC
Toronto Research Chemicals - I666025 external link
myo-Inositol (I665995) derivative. Fireproofing agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle