Peucedanocoumarin I

CAT: 0926-FFA46455-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FFA46455-01Size:10 mg

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CAS Number

130464-55-0

Smiles

CCC (C) C (=O) OC1C (C2=C (C=CC3=C2OC (=O) C=C3) OC1 (C) C) OC (=O) C

Molecular Formula

C21H24O7

Molecular Weight

388.4 g/mol

Controlled

Chemical Information

Peucedanocoumarin I

Peucedanocoumarin I has been reported in Kitagawia praeruptora with data available.

CAS Number	130464-55-0
PubChem CID	12314635
IUPAC Name	[(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbutanoate
Molecular Formula	C21H24O7
Molecular Weight	388.4
XLogP	3.4
Topological Polar Surface Area	88.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	28
Formal Charge	0
Complexity	668

SMILES

CCC(C)C(=O)O[C@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C

InChI

InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11?,18-,19+/m1/s1

InChIKey

GVBNSPFBYXGREE-VEQZCADJSA-N

Chemical Structure

2D Structure

CAS: 130464-55-0

CID: 12314635

Formula: C21H24O7

MW: 388.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	388.4
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	388.15220310
Monoisotopic Mass	388.15220310
Topological Polar Surface Area	88.1 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	668
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FFA46457-01	Peucedanocoumarin III
VAC-00228-01	Scyliorhinin I, Scy I
BL10671_R	Recombinant Human Apolipoprotein A-I (ApoA-I)
TAA74971-01	Sitoindoside I
SEA27874-01	Tangshenoside I
RDA92576-01	Cannabistilbene I
PP51173	Huwentoxin-I
PP51162	BDS-I
PDN-4330-S	Dendrotoxin I
OG10450	Gypenoside I