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25486-55-9 molecular structure
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1a-methyl-7a-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione

ChemBase ID: 179548
Molecular Formular: C31H46O3
Molecular Mass: 466.69514
Monoisotopic Mass: 466.34469533
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=O)C1(C(C2=O)(O1)C)C/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C
Canonical SMILES:
CC(CCCC(CCCC(C)C)C)CCC/C(=C/CC12OC2(C)C(=O)c2c(C1=O)cccc2)/C
InChI:
InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
InChIKey:
KUTXFBIHPWIDJQ-LKUDQCMESA-N

Cite this record

CBID:179548 http://www.chembase.cn/molecule-179548.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1a-methyl-7a-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione
IUPAC Traditional name
1a-methyl-7a-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphtho[2,3-b]oxirene-2,7-dione
Synonyms
1a,7a-Dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecen-1-yl)-naphth[2,3-b]oxirene-2,7-dione
2,3-Epoxyphylloquinone
Phylloquinone Oxide
Phylloquinone Epoxide
Phylloquinone-2,3-epoxide
Vitamin K 2,3-Epoxide
Vitamin K Epoxide
Vitamin K Oxide
Vitamin K1 Oxide
Vitamin K1 Epoxide
Vitamin K1 2,3-Epoxide
CAS Number
25486-55-9
PubChem SID
164235458
PubChem CID
5280845

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC V676100 external link Add to cart
PubChem 5280845 external link
Data Source Data ID Price
TRC
V676100 external link Add to cart Please log in.
Data Source Data ID
PubChem 5280845 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.222649  LogD (pH = 7.4) 9.222649 
Log P 9.222649  Molar Refractivity 141.6885 cm3
Polarizability 55.491604 Å3 Polar Surface Area 46.67 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - V676100 external link
A metabolite of Vitamin K1 (V676080).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Smee, D.F., et al.: Antimicrob. Agents Chemother., 23, 676 (1983)
  • • Miyamoto, T., et al.: Biochem. Pharmacol., 35, 839 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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