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210297-54-4 molecular structure
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(4aR,6S,7S,8S,8aR)-8-(benzyloxy)-6-methoxy-2-phenyl-7-(prop-2-en-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine

ChemBase ID: 173241
Molecular Formular: C24H28O6
Molecular Mass: 412.47552
Monoisotopic Mass: 412.18858862
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@H](O[C@H]2[C@H]1OC(OC2)c1ccccc1)OC)OCC=C)OCc1ccccc1
Canonical SMILES:
C=CCO[C@@H]1[C@@H](OC)O[C@H]2[C@H]([C@@H]1OCc1ccccc1)OC(OC2)c1ccccc1
InChI:
InChI=1S/C24H28O6/c1-3-14-26-22-21(27-15-17-10-6-4-7-11-17)20-19(29-24(22)25-2)16-28-23(30-20)18-12-8-5-9-13-18/h3-13,19-24H,1,14-16H2,2H3/t19-,20-,21+,22+,23?,24+/m1/s1
InChIKey:
YFGKDDPSSKUWEG-NBOVQHNFSA-N

Cite this record

CBID:173241 http://www.chembase.cn/molecule-173241.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,6S,7S,8S,8aR)-8-(benzyloxy)-6-methoxy-2-phenyl-7-(prop-2-en-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine
IUPAC Traditional name
(4aR,6S,7S,8S,8aR)-8-(benzyloxy)-6-methoxy-2-phenyl-7-(prop-2-en-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine
Synonyms
Methyl 3-O-(Phenylmethyl)-4,6-O-(phenylmethylene)-2-O-2-propenyl-α-D-mannopyranoside
Methyl 2-O-Allyl-3-O-benzyl-4,6-O-benzylidene-α-D-mannopyranoside
CAS Number
210297-54-4
PubChem SID
164229151
PubChem CID
71750174

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M277000 external link Add to cart
PubChem 71750174 external link
Data Source Data ID Price
TRC
M277000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750174 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6176424  LogD (pH = 7.4) 4.6176424 
Log P 4.6176424  Molar Refractivity 110.8359 cm3
Polarizability 44.467384 Å3 Polar Surface Area 55.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

REFERENCES

REFERENCES

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PATENTS

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