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76779-67-4 molecular structure
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(1S,2S)-1,2-bis[(2R)-1,4-dioxaspiro[4.5]decan-2-yl]ethane-1,2-diol

ChemBase ID: 151178
Molecular Formular: C18H30O6
Molecular Mass: 342.4272
Monoisotopic Mass: 342.20423868
SMILES and InChIs

SMILES:
C1CCC2(CC1)OC[C@@H](O2)[C@H]([C@@H]([C@H]1COC2(O1)CCCCC2)O)O
Canonical SMILES:
O[C@@H]([C@@H]([C@H]1COC2(O1)CCCCC2)O)[C@H]1COC2(O1)CCCCC2
InChI:
InChI=1S/C18H30O6/c19-15(13-11-21-17(23-13)7-3-1-4-8-17)16(20)14-12-22-18(24-14)9-5-2-6-10-18/h13-16,19-20H,1-12H2/t13-,14-,15-,16-/m1/s1
InChIKey:
DFWHMBZZFDLOTN-KLHDSHLOSA-N

Cite this record

CBID:151178 http://www.chembase.cn/molecule-151178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-1,2-bis[(2R)-1,4-dioxaspiro[4.5]decan-2-yl]ethane-1,2-diol
IUPAC Traditional name
(1S,2S)-1,2-bis[(2R)-1,4-dioxaspiro[4.5]decan-2-yl]ethane-1,2-diol
Synonyms
1,2:5,6-Di-O-cyclohexylidene-D-mannitol
1,2:5,6-二-O-亚环己基-D-甘露醇
CAS Number
76779-67-4
MDL Number
MFCD09863049
Beilstein Number
4235336
PubChem SID
24862667
162245335
24862739
PubChem CID
11336817

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11336817 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.760136  H Acceptors
H Donor LogD (pH = 5.5) 2.1840084 
LogD (pH = 7.4) 2.1840065  Log P 2.1840084 
Molar Refractivity 86.2904 cm3 Polarizability 35.05158 Å3
Polar Surface Area 77.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103-104 °C expand Show data source
103-105 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +5.8°, c = 3 in methylene chloride expand Show data source
[α]20/D +6.0±0.5°, c = 3% in methylene chloride expand Show data source
MSDS Link
Download expand Show data source
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
≥98.0% (CH) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C18H30O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 367303 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 36655 external link
Other Notes
Starting material for preparing the unstable 2,3-O-cyclohexylidene-D-glyceraldehyde 1; this aldehyde was employed in highly diastereoselective addition reactions 2,3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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