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5432-33-7 molecular structure
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{6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}methyl methyl carbonate

ChemBase ID: 133620
Molecular Formular: C10H16O7
Molecular Mass: 248.22984
Monoisotopic Mass: 248.08960285
SMILES and InChIs

SMILES:
CC1(OC2C(C(OC2O1)COC(=O)OC)O)C
Canonical SMILES:
COC(=O)OCC1OC2C(C1O)OC(O2)(C)C
InChI:
InChI=1S/C10H16O7/c1-10(2)16-7-6(11)5(15-8(7)17-10)4-14-9(12)13-3/h5-8,11H,4H2,1-3H3
InChIKey:
GGDOHLQEKFUTGN-UHFFFAOYSA-N

Cite this record

CBID:133620 http://www.chembase.cn/molecule-133620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}methyl methyl carbonate
IUPAC Traditional name
{6-hydroxy-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl}methyl methyl carbonate
Synonyms
5-O-Carbomethoxy-1,2-O-isopropylidene-D-xylofuranose
CAS Number
5432-33-7
MDL Number
MFCD00015881
PubChem SID
24892718
162227897
PubChem CID
227046

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C4757 external link Add to cart Please log in.
Data Source Data ID
PubChem 227046 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.969069  H Acceptors
H Donor LogD (pH = 5.5) 0.46063688 
LogD (pH = 7.4) 0.46063572  Log P 0.46063688 
Molar Refractivity 52.943 cm3 Polarizability 22.113825 Å3
Polar Surface Area 83.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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