Sclerotiorin

CAT: 0127-BIBR1146Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BIBR1146Size:5 mg

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CAS Number

549-23-5

Synonyms

7- (Acetyloxy) -5-chloro-3-[ (1E,3E,5S) -3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6H-2-benzopyran-6,8 (7H) -dione

Smiles

CC[C@H](C)\C=C(/C)\C=C\C1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C)C(=O)C2=CO1

Notes

From microbial source

Chemical Information

Sclerotiorin

Sclerotiorin is an azaphilone.

CAS Number	549-23-5
PubChem CID	6436015
IUPAC Name	[(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
Molecular Formula	C21H23ClO5
Molecular Weight	390.9
XLogP	4.8
Topological Polar Surface Area	69.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	27
Formal Charge	0
Complexity	841

SMILES

CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C)Cl

InChI

InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1

InChIKey

SWJLTKXURNHVHE-UPWXJBBJSA-N

Chemical Structure

2D Structure

CAS: 549-23-5

CID: 6436015

Formula: C21H23ClO5

MW: 390.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	390.9
XLogP3	4.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	390.1234015
Monoisotopic Mass	390.1234015
Topological Polar Surface Area	69.7 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	841
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
461937	Sclerotiorin
MBS6059674-01	Sclerotiorin ((S-(R,R-(E,E)))-Sclerotiorin)
465957-01	Sclerotiorin ((S- (R, R- (E, E) ) ) -Sclerotiorin) discontinued. See 045275