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Coronarin A

CAT: 0926-UEA18833-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-UEA18833-01Size:5 mg
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CAS Number
119188-33-9
MDL Number
MFCD17214879
Smiles
CC1 (CCCC2 (C1CC (C (=C) C2C=CC3=COC=C3) O) C) C
Molecular Formula
C20H28O2
Molecular Weight
300.4 g/mol
Controlled
No

Chemical Information

Coronarin A

(2S,4R,4aS,8aS)-4-[(1E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-hexahydro-1H-naphthalen-2-ol has been reported in Hedychium coronarium and Hedychium gardnerianum with data available.

CAS Number119188-33-9
PubChem CID24851535
IUPAC Name(2S,4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
Molecular FormulaC20H28O2
Molecular Weight300.4
XLogP4.9
Topological Polar Surface Area33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count22
Formal Charge0
Complexity464
SMILES
C[C@]12CCCC([C@@H]1C[C@@H](C(=C)[C@@H]2/C=C/C3=COC=C3)O)(C)C
InChI
InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h6-8,11,13,16-18,21H,1,5,9-10,12H2,2-4H3/b7-6+/t16-,17-,18-,20+/m0/s1
InChIKey
RHCBUXSXDFNUAG-UDMCIFMYSA-N
Chemical Structure
2D Structure
2D structure of Coronarin A
CAS: 119188-33-9
CID: 24851535
Formula: C20H28O2
MW: 300.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.4
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass300.208930132
Monoisotopic Mass300.208930132
Topological Polar Surface Area33.4 Ų
Heavy Atom Count22
Formal Charge0
Complexity464
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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