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43138-66-5 molecular structure
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(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxole-5-carbaldehyde

ChemBase ID: 134514
Molecular Formular: C9H14O5
Molecular Mass: 202.20446
Monoisotopic Mass: 202.08412355
SMILES and InChIs

SMILES:
CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C=O)OC)C
Canonical SMILES:
O=C[C@H]1O[C@H]2[C@@H]([C@H]1OC)OC(O2)(C)C
InChI:
InChI=1S/C9H14O5/c1-9(2)13-7-6(11-3)5(4-10)12-8(7)14-9/h4-8H,1-3H3/t5-,6+,7-,8-/m1/s1
InChIKey:
BFEXGNFZCNYWCG-ULAWRXDQSA-N

Cite this record

CBID:134514 http://www.chembase.cn/molecule-134514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
IUPAC Traditional name
(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
Synonyms
1,2-O-Isopropylidene-3-O-methyl-α-D-xylopentodialdofuranose-(1,4)
1,2-O-异亚丙基-3-O-甲基-α-D-木五二呋喃醛糖-(1,4)
CAS Number
43138-66-5
EC Number
256-114-8
MDL Number
MFCD00042763
Beilstein Number
517621
PubChem SID
162228790
24881576
PubChem CID
10932515

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
59538 external link Add to cart Please log in.
Data Source Data ID
PubChem 10932515 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.716907  H Acceptors
H Donor LogD (pH = 5.5) 0.20500487 
LogD (pH = 7.4) 0.2049842  Log P 0.20500512 
Molar Refractivity 45.8611 cm3 Polarizability 18.836767 Å3
Polar Surface Area 53.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Storage Temperature
-20°C expand Show data source
Purity
≥95.0% expand Show data source
Shipped in
wet ice expand Show data source
Empirical Formula (Hill Notation)
C9H14O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 59538 external link
Other Notes
Carbohydrate building block used for the synthesis of long-chain sugars1; Preparation of nitro-sugars2; Selective addition of organometal compounds3,4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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