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(1S,10R,14R)-10-hydroxy-4,8,12,15,,15-pentamethylbicyclo[12.1.0]penta

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摘 要: (1S,10R,14R)-10-hydroxy-4,8,12,15,,15-pentamethylbicyclo[12.1.0]pentadeca-4,8,12-triene-6,11-dione,Canonical SMILES: CC1=CC(=O)CC(=CC(C(=O)C(=CC2C(C2(C)C)CC1)C)O)C,Isomeric SMILES: CC1=CC(=O)CC(=C[C@H](C(=O)C(=C[C@@H]2[C@@H](C2(C)C)CC1)C)O)C,InChI:
[Synonyms]

[Structure]
 (1S,10R,14R)-10-hydroxy-4,8,12,15,,15-pentamethylbicyclo[12.1.0]penta

[ Properties Computed from Structure]
Molecular Weight316.43452 [g/mol]
Molecular FormulaC20H28O3
XLogP3.5
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count0
Tautomer Count413
Exact Mass316.203845
MonoIsotopic Mass316.203845
Topological Polar Surface Area54.4
Heavy Atom Count23
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom StereoCenter Count3
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count3
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (1S,10R,14R)-10-hydroxy-4,8,12,15,
15-pentamethylbicyclo[12.1.0]pentadeca-4,8,12-triene-6,11-dione
Canonical SMILES: CC1=CC(=O)CC(=CC(C(=O)C(=CC2C(C2(C)C)CC1)C)O)C
Isomeric SMILES: CC1=CC(=O)CC(=C[C@H](C(=O)C(=C[C@@H]2[C@@H](C2(C)C)CC1)C)O)C
InChI: InChI=1/C20H28O3/c1-12-6-7-16-17(20(16,
4)5)11-14(3)19(23)18(22)10-13(2)9-15(21)8-12/h8,10-11,16-18,22H,6-7,9H2,
1-5H3/t16-,17+,18+/m0/s1

 
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