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Hymenoflorin ,NSC172934,51292-63-8,Azuleno(6,5-b)furan-2,5-dione, 3,3a

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摘 要:Hymenoflorin ,NSC172934,51292-63-8,Azuleno(6,5-b)furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-3-hydroxy-3-(hydroxymethyl)-4a,8-dimethyl-, 1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,,9a-hexahydroazuleno[7,6-d]furan-2,8-dione,Canonical SMI
[Synonyms]
Hymenoflorin
NSC172934
51292-63-8
Azuleno(6,5-b)furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-3-hydroxy-3-(hydroxymethyl)-4a,8-dimethyl-

[Structure]
Hymenoflorin ,NSC172934,51292-63-8,Azuleno(6,5-b)furan-2,5-dione, 3,3a

[ Properties Computed from Structure]
Molecular Weight280.3163 [g/mol]
Molecular FormulaC15H20O5
XLogP0.3
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count1
Tautomer Count3
Exact Mass280.131074
MonoIsotopic Mass280.131074
Topological Polar Surface Area83.8
Heavy Atom Count20
Formal Charge0
Complexity499
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count6
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,
9a-hexahydroazuleno[7,6-d]furan-2,8-dione
Canonical SMILES: CC1CC2C(CC3(C1C=CC3=O)C)C(C(=O)O2)(CO)O
InChI: InChI=1/C15H20O5/c1-8-5-11-10(15(19,
7-16)13(18)20-11)6-14(2)9(8)3-4-12(14)17/h3-4,8-11,16,19H,5-7H2,1-2H3

 
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