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130669-76-0 molecular structure
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(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol

ChemBase ID: 149764
Molecular Formular: C9H14O4
Molecular Mass: 186.20506
Monoisotopic Mass: 186.08920893
SMILES and InChIs

SMILES:
CC1(O[C@@H]2C=C[C@H]([C@H]([C@@H]2O1)O)O)C
Canonical SMILES:
O[C@@H]1C=C[C@@H]2[C@H]([C@@H]1O)OC(O2)(C)C
InChI:
InChI=1S/C9H14O4/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h3-8,10-11H,1-2H3/t5-,6-,7-,8-/m1/s1
InChIKey:
VCIXQRISGLSULF-WCTZXXKLSA-N

Cite this record

CBID:149764 http://www.chembase.cn/molecule-149764.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol
IUPAC Traditional name
(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
Synonyms
[3aS-(3aα,4α,5α,7aα)]-3a,4,5,7a-Tetrahydro-2,2-dimethyl-1,3-benzodioxole-4,5-diol
[3aS-(3aα,4α,5α,7aα)]-3a,4,5,7a-四氢-2,2-二甲基-1,3-苯并间二氧杂环戊烯-4,5-二醇
CAS Number
130669-76-0
MDL Number
MFCD01863541
PubChem SID
162243926
24872555
PubChem CID
10679109

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
490385 external link Add to cart Please log in.
Data Source Data ID
PubChem 10679109 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.983291  H Acceptors
H Donor LogD (pH = 5.5) -0.2916995 
LogD (pH = 7.4) -0.2917006  Log P -0.29169947 
Molar Refractivity 46.3756 cm3 Polarizability 18.301285 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-71 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -158°, c = 1 in chloroform 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
98% expand Show data source
Empirical Formula (Hill Notation)
C9H14O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 490385 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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