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1207181-61-0 molecular structure
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(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-bis(acetyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4a,5,6,6a,9,10,10a,10b-decahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-10-yl 2-methylpropanoate

ChemBase ID: 304599
Molecular Formular: C28H40O9
Molecular Mass: 520.6118
Monoisotopic Mass: 520.26723286
SMILES and InChIs

SMILES:
C1C=C([C@]2([C@H]([C@@H]1OC(=O)C(C)C)[C@@]1([C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)(O[C@]2(CC1)COC(=O)C2)C)C)C)C
Canonical SMILES:
CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)O[C@@]3(COC(=O)C3)CC[C@@]2([C@@H]2[C@]1(C)C(=CC[C@H]2OC(=O)C(C)C)C)C
InChI:
InChI=1S/C28H40O9/c1-15(2)24(32)36-19-10-9-16(3)26(7)21(19)25(6)11-12-28(13-20(31)33-14-28)37-27(25,8)23(35-18(5)30)22(26)34-17(4)29/h9,15,19,21-23H,10-14H2,1-8H3/t19-,21-,22+,23+,25-,26+,27+,28+/m1/s1
InChIKey:
HGPSPRNFABBWFI-URBRYQCVSA-N

Cite this record

CBID:304599 http://www.chembase.cn/molecule-304599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-bis(acetyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4a,5,6,6a,9,10,10a,10b-decahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-10-yl 2-methylpropanoate
IUPAC Traditional name
(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-bis(acetyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-2,5,6,9,10,10a-hexahydro-1H-spiro[naphtho[2,1-b]pyran-3,3'-oxolane]-10-yl 2-methylpropanoate
Synonyms
Scutebata E
CAS Number
1207181-61-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00824
Data Source Data ID Price
BioBioPha
BBP00824 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.036477  LogD (pH = 7.4) 3.036477 
Log P 3.036477  Molar Refractivity 130.736 cm3
Polarizability 53.0004 Å3 Polar Surface Area 114.43 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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