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6614-52-4 molecular structure
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5-[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]-3,4-dihydroxy-2,5-dihydrofuran-2-one

ChemBase ID: 156227
Molecular Formular: C12H16O6
Molecular Mass: 256.25184
Monoisotopic Mass: 256.09468823
SMILES and InChIs

SMILES:
C1CCC2(CC1)OC[C@H](O2)C1C(=C(C(=O)O1)O)O
Canonical SMILES:
O=C1OC(C(=C1O)O)[C@@H]1COC2(O1)CCCCC2
InChI:
InChI=1S/C12H16O6/c13-8-9(14)11(15)17-10(8)7-6-16-12(18-7)4-2-1-3-5-12/h7,10,13-14H,1-6H2/t7-,10?/m0/s1
InChIKey:
SKQBFUVTZXIHLB-BYDSUWOYSA-N

Cite this record

CBID:156227 http://www.chembase.cn/molecule-156227.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]-3,4-dihydroxy-2,5-dihydrofuran-2-one
IUPAC Traditional name
5-[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]-3,4-dihydroxy-5H-furan-2-one
Synonyms
(+)-5,6-O-Cyclohexylidene-L-ascorbic acid
(+)-5,6-O-环亚己基-L-抗坏血酸
CAS Number
6614-52-4
MDL Number
MFCD00134398
Beilstein Number
9139605
PubChem SID
162250365
PubChem CID
71312280

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
29397 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6389656  H Acceptors
H Donor LogD (pH = 5.5) 0.12731934 
LogD (pH = 7.4) -1.650022  Log P 1.0434548 
Molar Refractivity 60.9755 cm3 Polarizability 23.956812 Å3
Polar Surface Area 85.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180 °C (dec.)(lit.) expand Show data source
189-191 °C expand Show data source
Optical Rotation
[α]20/D +3.5±1°, c = 1% in acetone 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
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (sum of enantiomers, HPLC) expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C12H16O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 29397 external link
Other Notes
Chiral starting material for the synthesis of various protected (1,2-O-cyclohexylidene) C4-chiral building blocks by H2O2 oxidation1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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