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116499-73-1 | 3H-3,10b-Ethanonaphtho[1,2-c]-1,2-dioxin-7-carboxylic acid, 5,6,6a,7,8,9,10,10a-octahydro-7,10a-dimethyl-3-(1-methylethyl)-, (3R,6aR,7R,10aS,10bR)-
CAS No: 116499-73-1 Catalog No: AG000CNH MDL No:MFCD23103694
Product Description
Catalog Number:
AG000CNH
Chemical Name:
3H-3,10b-Ethanonaphtho[1,2-c]-1,2-dioxin-7-carboxylic acid, 5,6,6a,7,8,9,10,10a-octahydro-7,10a-dimethyl-3-(1-methylethyl)-, (3R,6aR,7R,10aS,10bR)-
CAS Number:
116499-73-1
Molecular Formula:
C20H30O4
Molecular Weight:
334.4498
MDL Number:
MFCD23103694
IUPAC Name:
(1R,2S,6R,7R,12R)-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid
InChI:
InChI=1S/C20H30O4/c1-13(2)19-10-11-20(24-23-19)14(12-19)6-7-15-17(3,16(21)22)8-5-9-18(15,20)4/h12-13,15H,5-11H2,1-4H3,(H,21,22)/t15-,17+,18-,19-,20+/m0/s1
InChI Key:
OOHFJWCHEFCJDC-AXDKOMKPSA-N
SMILES:
CC([C@@]12CC[C@@]3(OO1)C(=C2)CC[C@@H]1[C@]3(C)CCC[C@@]1(C)C(=O)O)C
Properties
Complexity:
611
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
334.214g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
334.456g/mol
Monoisotopic Mass:
334.214g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
Literature
| Title | Journal |
|---|---|
| Isolation, structure, and bioactivities of abiesadines A-Y, 25 new diterpenes from Abies georgei Orr. | Bioorganic & medicinal chemistry 20100115 |
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