Rubropunctatin

CAT: 1299-RG-E141467-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-E141467-02Size:100 mg

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CAS Number

514-67-0

Synonyms

(R, E) -3-hexanoyl-9a-methyl-6- (prop-1-en-1-yl) -2H-furo[3,2-g]isochromene-2,9 (9aH) -dione

Molecular Formula

C21H22O5

Molecular Weight

354.4

Chemical Information

Rubropunctatin

Rubropunctatine is a member of cyclohexenones.

CAS Number	514-67-0
PubChem CID	6452445
IUPAC Name	(9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione
Molecular Formula	C21H22O5
Molecular Weight	354.4
XLogP	3.2
Topological Polar Surface Area	69.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	26
Formal Charge	0
Complexity	834

SMILES

CCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C

InChI

InChI=1S/C21H22O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+/t21-/m1/s1

InChIKey

SULYDLFVUNXAMP-WKOQKXSESA-N

Chemical Structure

2D Structure

CAS: 514-67-0

CID: 6452445

Formula: C21H22O5

MW: 354.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	354.4
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	354.14672380
Monoisotopic Mass	354.14672380
Topological Polar Surface Area	69.7 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	834
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-R301000-01	Rubropunctamine

Catalog	Name
BA3089-1	Rubropunctatin