Granilin

CAT: 0127-BUP11495-03Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11495-03Size:10 mg

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CAS Number

40737-97-1

Synonyms

Graniline

Purity

=98%

Smiles

[H][C@@]12C[C@@]3(C)[C@@H](O)C[C@@H](O)C(=C)[C@]3([H])C[C@]1([H])C(=C)C(=O)O2

Chemical Information

Granilin

Granilin is a eudesmane sesquiterpenoid.

CAS Number	40737-97-1
PubChem CID	442254
IUPAC Name	(3aR,4aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
Molecular Formula	C15H20O4
Molecular Weight	264.32
XLogP	0.9
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	19
Formal Charge	0
Complexity	469

SMILES

C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)[C@H](C[C@H]2O)O)C(=C)C(=O)O3

InChI

InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m1/s1

InChIKey

ZEIYNPAINVEWGP-NQHOMTGGSA-N

Chemical Structure

2D Structure

CAS: 40737-97-1

CID: 442254

Formula: C15H20O4

MW: 264.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	264.32
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	264.13615911
Monoisotopic Mass	264.13615911
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	469
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
BUP05859-01	Gracillin
OR1025475-01	Gracillin
OR1078426-01	Beta-1,3-glucan from Euglena gracilis

Catalog	Name
HY-N9357-01	Granilin