3a-Epiburchellin

CAT: 0926-FGA55161-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FGA55161-02Size:10 mg

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CAS Number

155551-61-4

MDL Number

MFCD28100305

Smiles

CC1C (OC2=CC (=O) C (=CC12CC=C) OC) C3=CC4=C (C=C3) OCO4

Molecular Formula

C20H20O5

Molecular Weight

340.4 g/mol

Controlled

Chemical Information

3a-Epiburchellin

3a-Epiburchellin has been reported in Ocotea porosa with data available.

CAS Number	155551-61-4
PubChem CID	101663188
IUPAC Name	(2R,3R,3aR)-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
Molecular Formula	C20H20O5
Molecular Weight	340.4
XLogP	3.8
Topological Polar Surface Area	54
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	636

SMILES

C[C@H]1[C@@H](OC2=CC(=O)C(=C[C@@]12CC=C)OC)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3/t12-,19+,20-/m0/s1

InChIKey

SOLJFAQVSWXZEQ-KNMUDHKVSA-N

Chemical Structure

2D Structure

CAS: 155551-61-4

CID: 101663188

Formula: C20H20O5

MW: 340.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	340.4
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	340.13107373
Monoisotopic Mass	340.13107373
Topological Polar Surface Area	54 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	636
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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
MBS5761532	3a-Epiburchellin
MBS5761362	2-Epi-3a-epiburchellin
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