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6848-53-9 molecular structure
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(1'R,2'R,6'S,7'R,8'S,9'R)-7'-methoxydispiro[cyclohexane-1,4'-[3,5,10,12]tetraoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]-8'-ol

ChemBase ID: 137845
Molecular Formular: C19H30O6
Molecular Mass: 354.4379
Monoisotopic Mass: 354.20423868
SMILES and InChIs

SMILES:
CO[C@@H]1[C@@H]([C@@H]2[C@H]([C@H]3[C@H]1OC1(O3)CCCCC1)OC1(O2)CCCCC1)O
Canonical SMILES:
CO[C@H]1[C@@H]2OC3(O[C@H]2[C@H]2[C@@H]([C@H]1O)OC1(O2)CCCCC1)CCCCC3
InChI:
InChI=1S/C19H30O6/c1-21-13-12(20)14-16(24-18(22-14)8-4-2-5-9-18)17-15(13)23-19(25-17)10-6-3-7-11-19/h12-17,20H,2-11H2,1H3/t12-,13+,14+,15-,16+,17+/m0/s1
InChIKey:
VHMYHAALODQNRK-JXMXSTLTSA-N

Cite this record

CBID:137845 http://www.chembase.cn/molecule-137845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'R,2'R,6'S,7'R,8'S,9'R)-7'-methoxydispiro[cyclohexane-1,4'-[3,5,10,12]tetraoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]-8'-ol
IUPAC Traditional name
(1'R,2'R,6'S,7'R,8'S,9'R)-7'-methoxydispiro[cyclohexane-1,4'-[3,5,10,12]tetraoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]-8'-ol
Synonyms
1,2:3,4-Di-O-cyclohexylidene-5-O-methyl-L-chiro-inositol
1,2:3,4-二-O-亚环己基-5-O-甲基-L-手性-肌醇
CAS Number
6848-53-9
MDL Number
MFCD02683440
PubChem SID
162232106
24877872
PubChem CID
11121777

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
532266 external link Add to cart Please log in.
Data Source Data ID
PubChem 11121777 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.037261  H Acceptors
H Donor LogD (pH = 5.5) 2.775144 
LogD (pH = 7.4) 2.7751431  Log P 2.775144 
Molar Refractivity 88.413 cm3 Polarizability 36.2373 Å3
Polar Surface Area 66.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
121-124 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -18°, c = 1 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
98% expand Show data source
Empirical Formula (Hill Notation)
C19H30O6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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