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439923-16-7 molecular structure
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(3S,4R,8R,9E,12R)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl (2Z)-2-methylbut-2-enoate

ChemBase ID: 305793
Molecular Formular: C20H22O6
Molecular Mass: 358.38508
Monoisotopic Mass: 358.14163842
SMILES and InChIs

SMILES:
C1=C2C[C@@H]([C@@H]3[C@@H](C=C(C[C@H]1OC2=O)C)OC(=O)C3=C)OC(=O)/C(=C\C)/C
Canonical SMILES:
C/C=C(\C(=O)O[C@H]1CC2=C[C@H](OC2=O)CC(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)C)/C
InChI:
InChI=1S/C20H22O6/c1-5-11(3)18(21)25-16-9-13-8-14(24-20(13)23)6-10(2)7-15-17(16)12(4)19(22)26-15/h5,7-8,14-17H,4,6,9H2,1-3H3/b10-7+,11-5-/t14-,15-,16+,17+/m1/s1
InChIKey:
FTPHYXGWMIZVMP-GAFRNKKQSA-N

Cite this record

CBID:305793 http://www.chembase.cn/molecule-305793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R,8R,9E,12R)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl (2Z)-2-methylbut-2-enoate
IUPAC Traditional name
(3S,4R,8R,9E,12R)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl (2Z)-2-methylbut-2-enoate
Synonyms
Isoscabertopin
CAS Number
439923-16-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02396
Data Source Data ID Price
BioBioPha
BBP02396 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.24548  H Acceptors
H Donor LogD (pH = 5.5) 3.542628 
LogD (pH = 7.4) 3.542628  Log P 3.542628 
Molar Refractivity 95.0874 cm3 Polarizability 36.74881 Å3
Polar Surface Area 78.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

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PATENTS

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