(±) -Decursinol

CAT: 0127-BUP01575-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP01575-01Size:1 mg

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CAS Number

5993-18-0

Synonyms

3',4'-dihydro-3'-hydroxy-Xanthyletin

Purity

=98%

Smiles

CC1(C)Oc2cc3oc(=O)ccc3cc2CC1O

Chemical Information

Npc319389

Aegelinol is a member of coumarins.

CAS Number	5993-18-0
PubChem CID	600671
IUPAC Name	3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
Molecular Formula	C14H14O4
Molecular Weight	246.26
XLogP	1.9
Topological Polar Surface Area	55.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	18
Formal Charge	0
Complexity	387

SMILES

CC1(C(CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C

InChI

InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3

InChIKey

BGXFQDFSVDZUIW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5993-18-0

CID: 600671

Formula: C14H14O4

MW: 246.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.26
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	246.08920892
Monoisotopic Mass	246.08920892
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	387
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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
BUP09260-01	Decursin