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Pterosin A

CAT: 0926-XP173000-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-XP173000-01Size:5 mg
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CAS Number
35910-16-8
Smiles
CC1=CC2=C (C (=C1CCO) C) C (=O) [C@] (C2) (C) CO
Molecular Formula
C15H20O3
Molecular Weight
248.32 g/mol
Controlled
No

Chemical Information

(2S)-2,3-Dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one

Pterosin A has been reported in Microlepia substrigosa, Dennstaedtia scabra, and Pteridium aquilinum with data available.

CAS Number35910-16-8
PubChem CID135017
IUPAC Name(2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
Molecular FormulaC15H20O3
Molecular Weight248.32
XLogP2.2
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count18
Formal Charge0
Complexity328
SMILES
CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)CO
InChI
InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1
InChIKey
BDZJLPDYMKPKGC-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2,3-Dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one
CAS: 35910-16-8
CID: 135017
Formula: C15H20O3
MW: 248.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight248.32
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass248.14124450
Monoisotopic Mass248.14124450
Topological Polar Surface Area57.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity328
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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