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13199-25-2 molecular structure
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(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-ol

ChemBase ID: 171899
Molecular Formular: C8H14O5
Molecular Mass: 190.19376
Monoisotopic Mass: 190.08412355
SMILES and InChIs

SMILES:
[C@H]12C([C@H](OC1O)CO)OC(O2)(C)C
Canonical SMILES:
OC[C@H]1OC([C@@H]2C1OC(O2)(C)C)O
InChI:
InChI=1S/C8H14O5/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5?,6+,7?/m1/s1
InChIKey:
OYYTWUSIDMJZCP-JEUXIKPASA-N

Cite this record

CBID:171899 http://www.chembase.cn/molecule-171899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-ol
IUPAC Traditional name
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
Synonyms
2,3-O-(1-Methylethylidene)-D-ribose
2,3-O-Isopropylidene-D-ribose
CAS Number
13199-25-2
PubChem SID
164227809
PubChem CID
71749607

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC I825450 external link Add to cart
PubChem 71749607 external link
Data Source Data ID Price
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I825450 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749607 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.337069  H Acceptors
H Donor LogD (pH = 5.5) -0.5997803 
LogD (pH = 7.4) -0.5998298  Log P -0.59977967 
Molar Refractivity 42.1679 cm3 Polarizability 17.489017 Å3
Polar Surface Area 68.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Apperance
Pale Yellow Oily Liquid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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