Scoparinol

CAT: 0926-FFA83800-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-FFA83800-02Size:25 mg

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CAS Number

130838-00-5

MDL Number

MFCD20274668

Smiles

CC (=CCO) CCC1C (=C) CC (C2C1 (CCCC2 (C) CO) C) OC (=O) C3=CC=CC=C3

Molecular Formula

C27H38O4

Molecular Weight

426.6 g/mol

Controlled

Chemical Information

Scoparinol

(1R,4S,4aR,8R,8aR)-4-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-hexahydro-1H-naphthalen-1-yl benzoate has been reported in Scoparia dulcis with data available.

CAS Number	130838-00-5
PubChem CID	14781533
IUPAC Name	[(1R,4S,4aR,8R,8aR)-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate
Molecular Formula	C27H38O4
Molecular Weight	426.6
XLogP	5.7
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	31
Formal Charge	0
Complexity	677

SMILES

C/C(=C\CO)/CC[C@H]1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)CO)C)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C27H38O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,22-24,28-29H,2,8,11-12,14-18H2,1,3-4H3/b19-13+/t22-,23+,24-,26-,27+/m0/s1

InChIKey

WGSYIFPPMZUQAN-IZCLTQQPSA-N

Chemical Structure

2D Structure

CAS: 130838-00-5

CID: 14781533

Formula: C27H38O4

MW: 426.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	426.6
XLogP3	5.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	426.27700969
Monoisotopic Mass	426.27700969
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	677
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
TN4967	Scoparinol

Scoparinol

Chemical Information

Alternative Products

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