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20513-98-8 molecular structure
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(1R,6S,8R,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

ChemBase ID: 302508
Molecular Formular: C9H12O6
Molecular Mass: 216.18798
Monoisotopic Mass: 216.0633881
SMILES and InChIs

SMILES:
CC1(O[C@H]2C(O1)[C@H]1[C@H](O2)[C@@H](C(=O)O1)O)C
Canonical SMILES:
O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@@H]1C2OC(O1)(C)C
InChI:
InChI=1S/C9H12O6/c1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h3-6,8,10H,1-2H3/t3-,4+,5+,6?,8-/m0/s1
InChIKey:
BDBGJSXZKMTMGP-FEISLUHLSA-N

Cite this record

CBID:302508 http://www.chembase.cn/molecule-302508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,6S,8R,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
IUPAC Traditional name
(1R,6S,8R,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
Synonyms
D-Glucurono-6,3-lactone acetonide
D-葡糖醛酸-γ-内酯丙酮化合物
CAS Number
20513-98-8
MDL Number
MFCD00061641

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L17765 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.643859  H Acceptors
H Donor LogD (pH = 5.5) -0.24536926 
LogD (pH = 7.4) -0.24539368  Log P -0.24536894 
Molar Refractivity 44.5056 cm3 Polarizability 18.843307 Å3
Polar Surface Area 74.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119-121°C expand Show data source
Optical Rotation
+52 (c=1 in chloroform) expand Show data source
TSCA Listed
expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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