(+) -Peucedanol

CAT: 0926-FP145196-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-FP145196-01Size:1 mg

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CAS Number

20516-23-8

MDL Number

MFCD17676155

Smiles

CC (C) ([C@@H] (CC1=C (C=C2C (=C1) C=CC (=O) O2) O) O) O

Molecular Formula

C14H16O5

Molecular Weight

264.27 g/mol

Controlled

Chemical Information

(+)-Peusedanol

(+)-Peusedanol has been reported in Peucedanum japonicum, Heracleum candicans, and other organisms with data available.

CAS Number	20516-23-8
PubChem CID	15296614
IUPAC Name	6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-hydroxychromen-2-one
Molecular Formula	C14H16O5
Molecular Weight	264.27
XLogP	1.1
Topological Polar Surface Area	87
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	19
Formal Charge	0
Complexity	376

SMILES

CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O)O

InChI

InChI=1S/C14H16O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,12,15-16,18H,6H2,1-2H3/t12-/m1/s1

InChIKey

WRTWKAQFZYXAEJ-GFCCVEGCSA-N

Chemical Structure

2D Structure

CAS: 20516-23-8

CID: 15296614

Formula: C14H16O5

MW: 264.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	264.27
XLogP3	1.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	264.09977361
Monoisotopic Mass	264.09977361
Topological Polar Surface Area	87 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	376
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes