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23397-76-4 molecular structure
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(3'aR,5'S,6'S,6'aR)-5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-6'-ol

ChemBase ID: 151363
Molecular Formular: C18H28O6
Molecular Mass: 340.41132
Monoisotopic Mass: 340.18858862
SMILES and InChIs

SMILES:
C1CCC2(CC1)OCC(O2)[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC1(O2)CCCCC1)O
Canonical SMILES:
O[C@H]1[C@H](O[C@H]2[C@@H]1OC1(O2)CCCCC1)C1COC2(O1)CCCCC2
InChI:
InChI=1S/C18H28O6/c19-13-14(12-11-20-17(22-12)7-3-1-4-8-17)21-16-15(13)23-18(24-16)9-5-2-6-10-18/h12-16,19H,1-11H2/t12?,13-,14+,15+,16+/m0/s1
InChIKey:
XEYVZLZWQFLSDZ-GJFSAVBPSA-N

Cite this record

CBID:151363 http://www.chembase.cn/molecule-151363.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)-5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-6'-ol
IUPAC Traditional name
(3'aR,5'S,6'S,6'aR)-5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-6'-ol
Synonyms
1,2:5,6-Di-O-cyclohexylidene-α-D-glucofuranose
1,2:5,6-二-O-环己亚基-α-D-呋喃葡萄糖
CAS Number
23397-76-4
MDL Number
MFCD00061633
PubChem SID
24870023
162245517
PubChem CID
2724782

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
462950 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724782 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.956517  H Acceptors
H Donor LogD (pH = 5.5) 2.981488 
LogD (pH = 7.4) 2.9814868  Log P 2.981488 
Molar Refractivity 83.8102 cm3 Polarizability 34.40797 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
132-135 °C(lit.) expand Show data source
Optical Rotation
[α]25/D -2.1°, c = 2.1 in ethanol 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)
C18H28O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 462950 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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