Eremofortin A

CAT: 0024-sc-396536Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-396536Size:1 mg

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CAS Number

62445-06-1

Chemical Information

Eremofortin A

Eremofortin A is an oxacycle.

CAS Number	62445-06-1
PubChem CID	101316760
IUPAC Name	[(1aR,2R,3R,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
Molecular Formula	C17H22O5
Molecular Weight	306.4
XLogP	1
Topological Polar Surface Area	68.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	22
Formal Charge	0
Complexity	621

SMILES

C[C@H]1[C@H]([C@@H]2[C@@H](O2)C3=CC(=O)[C@@]4(C[C@]13C)C(O4)(C)C)OC(=O)C

InChI

InChI=1S/C17H22O5/c1-8-12(20-9(2)18)14-13(21-14)10-6-11(19)17(7-16(8,10)5)15(3,4)22-17/h6,8,12-14H,7H2,1-5H3/t8-,12+,13-,14+,16+,17-/m0/s1

InChIKey

NQRGNSMJSDQOED-FQAGGABLSA-N

Chemical Structure

2D Structure

CAS: 62445-06-1

CID: 101316760

Formula: C17H22O5

MW: 306.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	306.4
XLogP3	1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	306.14672380
Monoisotopic Mass	306.14672380
Topological Polar Surface Area	68.4 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	621
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
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
MBS5815958	Eremofortin A
MBS5824100	Eremofortin B