Cytosporone B

CAT: 0127-BUP13118-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP13118-01Size:5 mg

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CAS Number

321661-62-5

Synonyms

Csn-B, Dothiorelone G

Purity

=95%

Smiles

CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC

Chemical Information

Cytosporone B

2-[3,5-dihydroxy-2-(1-oxooctyl)phenyl]acetic acid ethyl ester is an aromatic ketone.

CAS Number	321661-62-5
PubChem CID	10687292
IUPAC Name	ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
Molecular Formula	C18H26O5
Molecular Weight	322.4
XLogP	4.6
Topological Polar Surface Area	83.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Heavy Atom Count	23
Formal Charge	0
Complexity	368

SMILES

CCCCCCCC(=O)C1=C(C=C(C=C1O)O)CC(=O)OCC

InChI

InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3

InChIKey

UVVWQQKSNZLUQA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 321661-62-5

CID: 10687292

Formula: C18H26O5

MW: 322.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	322.4
XLogP3	4.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	322.17802393
Monoisotopic Mass	322.17802393
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	368
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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
OR1025242-01	Polystyrene-B-Polybutadiene-B-Polystyrene
BUP23986-01	Crepidiaside B
BUP23949-01	Corynoxine B
BUP23183	Dulcisxanthone B
BUP22388-01	Morunigrol B
BUP21880	Centrinone-B
BUP21491-01	Bruceine B
BUP20824-01	Licoisoflavone B
BUP20456-01	Azadirachtin B
OR1024423-01	Oroxin B

Catalog	Name
HY-N10289	Cytosporone C
HY-N2148-01	Cytosporone B