Isodihydrofutoquinol A

CAT: 0926-MCA56095-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-MCA56095-01Size:10 mg

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CAS Number

62560-95-6

MDL Number

MFCD28100651

Smiles

CC (CC1=CC2=C (C=C1) OCO2) C3 (C=C (C (=O) C=C3OC) CC=C) OC

Molecular Formula

C21H24O5

Molecular Weight

356.4 g/mol

Controlled

Chemical Information

Isodihydrofutoquinol A

Isodihydrofutoquinol A has been reported in Piper wightii, Piper hymenophyllum, and other organisms with data available.

CAS Number	62560-95-6
PubChem CID	25774970
IUPAC Name	(4R)-4-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
Molecular Formula	C21H24O5
Molecular Weight	356.4
XLogP	3.7
Topological Polar Surface Area	54
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	26
Formal Charge	0
Complexity	608

SMILES

C[C@H](CC1=CC2=C(C=C1)OCO2)[C@]3(C=C(C(=O)C=C3OC)CC=C)OC

InChI

InChI=1S/C21H24O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-8,10-12,14H,1,6,9,13H2,2-4H3/t14-,21+/m1/s1

InChIKey

SMOHLDSEWHACKE-SZNDQCEHSA-N

Chemical Structure

2D Structure

CAS: 62560-95-6

CID: 25774970

Formula: C21H24O5

MW: 356.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	356.4
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	356.16237386
Monoisotopic Mass	356.16237386
Topological Polar Surface Area	54 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	608
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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
MBS5762572	Isodihydrofutoquinol A
HY-N3489	Isodihydrofutoquinol B