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109789-17-5 molecular structure
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(3aR,6aS)-3-methylidene-hexahydrofuro[2,3-b]furan

ChemBase ID: 169950
Molecular Formular: C7H10O2
Molecular Mass: 126.1531
Monoisotopic Mass: 126.06807956
SMILES and InChIs

SMILES:
C1C[C@H]2[C@@H](O1)OCC2=C
Canonical SMILES:
C=C1CO[C@H]2[C@@H]1CCO2
InChI:
InChI=1S/C7H10O2/c1-5-4-9-7-6(5)2-3-8-7/h6-7H,1-4H2/t6-,7+/m1/s1
InChIKey:
ITEHUTGZBAGJOG-RQJHMYQMSA-N

Cite this record

CBID:169950 http://www.chembase.cn/molecule-169950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,6aS)-3-methylidene-hexahydrofuro[2,3-b]furan
IUPAC Traditional name
(3aR,6aS)-3-methylidene-tetrahydro-2H-furo[2,3-b]furan
Synonyms
cis-Hexahydro-3-methylene-furo[2,3-b]furan
(+/-)-Hexahydro-3-methylene-cis-furo[2,3-b]furan
CAS Number
109789-17-5
PubChem SID
162264082
PubChem CID
11116067

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H294190 external link Add to cart
PubChem 11116067 external link
Data Source Data ID Price
TRC
H294190 external link Add to cart Please log in.
Data Source Data ID
PubChem 11116067 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6816194  LogD (pH = 7.4) 0.6816194 
Log P 0.6816194  Molar Refractivity 33.3019 cm3
Polarizability 13.316595 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale-Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H294190 external link
P2-ligands for HIV-1 protease inhibitors.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ghosh, A., et al.: J. Med. Chem., 39, 3278 (1996)
  • • Ghosh, A., et al.: Bioorg. Med. Chem. Lett., 1998, 8, 687 (1996)
  • • Richman, D., et al.: Nature, 410, 995 (1996)
  • • Koh, Y., et al.: Antimicrob. Agents Chemother., 47, 3123 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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