Phebalosin

CAT: 0926-GAA54599-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-GAA54599-02Size:100 mg

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CAS Number

6545-99-9

MDL Number

MFCD16628083

Smiles

CC (=C) C1C (O1) C2=C (C=CC3=C2OC (=O) C=C3) OC

Molecular Formula

C15H14O4

Molecular Weight

258.27 g/mol

Controlled

Chemical Information

Phebalosin

phebalosin has been reported in Polygala paniculata, Micromelum integerrimum, and other organisms with data available.

CAS Number	6545-99-9
PubChem CID	188300
IUPAC Name	7-methoxy-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one
Molecular Formula	C15H14O4
Molecular Weight	258.27
XLogP	2.6
Topological Polar Surface Area	48.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	19
Formal Charge	0
Complexity	428

SMILES

CC(=C)[C@@H]1[C@H](O1)C2=C(C=CC3=C2OC(=O)C=C3)OC

InChI

InChI=1S/C15H14O4/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3/t13-,15-/m1/s1

InChIKey

YTDNHMHONBWCBV-UKRRQHHQSA-N

Chemical Structure

2D Structure

CAS: 6545-99-9

CID: 188300

Formula: C15H14O4

MW: 258.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	258.27
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	258.08920892
Monoisotopic Mass	258.08920892
Topological Polar Surface Area	48.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	428
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
MBS5787974	Phebalosin