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Eucalyptone

CAT: 0926-XGA61799Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-XGA61799Size:5 mg
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CAS Number
172617-99-1
MDL Number
MFCD17214818
Smiles
CC (C) CC (C1=C (C (=C (C (=C1O) C=O) O) C=O) O) C2 (CCC (=O) C2C3C (C3 (C) C) CCC (=O) C) C
Molecular Formula
C28H38O7
Molecular Weight
486.6 g/mol
Controlled
No

Chemical Information

CID 91885002

Eucalyptone has been reported in Eucalyptus amplifolia with data available.

CAS Number172617-99-1
PubChem CID91885002
IUPAC Name5-[(1S)-1-[(1R)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Molecular FormulaC28H38O7
Molecular Weight486.6
XLogP4.8
Topological Polar Surface Area129
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity813
SMILES
CC(C)C[C@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CCC(=O)C2[C@H]3[C@H](C3(C)C)CCC(=O)C)C
InChI
InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3/t18-,19-,22-,23?,28-/m1/s1
InChIKey
KGPNGYABEKLGJP-VOUKFXJASA-N
Chemical Structure
2D Structure
2D structure of CID 91885002
CAS: 172617-99-1
CID: 91885002
Formula: C28H38O7
MW: 486.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.6
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass486.26175355
Monoisotopic Mass486.26175355
Topological Polar Surface Area129 Ų
Heavy Atom Count35
Formal Charge0
Complexity813
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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