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15356-27-1 molecular structure
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(3'aR,5'S,6'S,6'aR)-6'-[(3'aR,5'S,6'S,6'aR)-6'-hydroxy-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-5'-yl(hydroxy)methoxy]-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-5'-carbaldehyde

ChemBase ID: 150250
Molecular Formular: C22H32O10
Molecular Mass: 456.48348
Monoisotopic Mass: 456.19954722
SMILES and InChIs

SMILES:
C1CCC2(CC1)O[C@@H]1[C@H]([C@H](O[C@@H]1O2)C(O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC1(O2)CCCCC1)C=O)O
Canonical SMILES:
O=C[C@H]1O[C@H]2[C@@H]([C@H]1OC([C@H]1O[C@H]3[C@@H]([C@H]1O)OC1(O3)CCCCC1)O)OC1(O2)CCCCC1
InChI:
InChI=1S/C22H32O10/c23-11-12-14(17-20(26-12)32-22(30-17)9-5-2-6-10-22)27-18(25)15-13(24)16-19(28-15)31-21(29-16)7-3-1-4-8-21/h11-20,24-25H,1-10H2/t12-,13+,14+,15+,16-,17-,18?,19-,20-/m1/s1
InChIKey:
ZFTDWXNWWOYVDC-SPIWHNKXSA-N

Cite this record

CBID:150250 http://www.chembase.cn/molecule-150250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3'aR,5'S,6'S,6'aR)-6'-[(3'aR,5'S,6'S,6'aR)-6'-hydroxy-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-5'-yl(hydroxy)methoxy]-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-5'-carbaldehyde
IUPAC Traditional name
(3'aR,5'S,6'S,6'aR)-6'-[(3'aR,5'S,6'S,6'aR)-6'-hydroxy-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-5'-yl(hydroxy)methoxy]-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-5'-carbaldehyde
Synonyms
1,2-O-Cyclohexylidene-α-D-xylopentodialdo-1,4-furanose dimer
1,2-O-亚环己基-α-D-木五二醛-1,4-呋喃糖二聚体
CAS Number
15356-27-1
MDL Number
MFCD03093921
PubChem SID
24877542
162244411
PubChem CID
16216914

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
533181 external link Add to cart Please log in.
Data Source Data ID
PubChem 16216914 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.162696  H Acceptors 10 
H Donor LogD (pH = 5.5) 2.2687557 
LogD (pH = 7.4) 2.2686818  Log P 2.2687566 
Molar Refractivity 104.2704 cm3 Polarizability 43.304077 Å3
Polar Surface Area 122.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
187-191 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +32.5°, c = 2 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H16O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 533181 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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