Torilolone

CAT: 0926-NAA01809-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-NAA01809-01Size:10 mg

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CAS Number

13018-09-2

MDL Number

MFCD28100729

Smiles

CC1CC (C (CC2=C (C (=O) CC12) C) C (C) (C) O) O

Molecular Formula

C15H24O3

Molecular Weight

252.35 g/mol

Controlled

Chemical Information

Torilolone

Torilolone has been reported in Cnidium monnieri and Torilis japonica with data available.

CAS Number	13018-09-2
PubChem CID	10444938
IUPAC Name	(5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
Molecular Formula	C15H24O3
Molecular Weight	252.35
XLogP	1.6
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	18
Formal Charge	0
Complexity	395

SMILES

C[C@H]1C[C@H]([C@H](CC2=C(C(=O)C[C@H]12)C)C(C)(C)O)O

InChI

InChI=1S/C15H24O3/c1-8-5-14(17)12(15(3,4)18)6-11-9(2)13(16)7-10(8)11/h8,10,12,14,17-18H,5-7H2,1-4H3/t8-,10+,12-,14+/m0/s1

InChIKey

ZLDODTPRRLQGHP-LGYCOIBBSA-N

Chemical Structure

2D Structure

CAS: 13018-09-2

CID: 10444938

Formula: C15H24O3

MW: 252.35

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	252.35
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	252.17254462
Monoisotopic Mass	252.17254462
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	395
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
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
MBS5763231	Torilolone