Uvarigranol E

CAT: 0926-BHA59810-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-BHA59810-01Size:1 mg

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CAS Number

176598-10-0

MDL Number

MFCD02259449

Smiles

C1CCCN (CC1) C2=C (C=CC=N2) C3CCCN3CC4=CC=CC=C4

Molecular Formula

C23H22O8

Molecular Weight

426.4 g/mol

Controlled

Chemical Information

Uvarigranol E

Uvarigranol F has been reported in Uvaria rufa with data available.

CAS Number	176598-10-0
PubChem CID	74315891
IUPAC Name	[5-(acetyloxymethyl)-4-benzoyloxy-5,6-dihydroxycyclohex-2-en-1-yl] benzoate
Molecular Formula	C23H22O8
Molecular Weight	426.4
XLogP	2.1
Topological Polar Surface Area	119
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Heavy Atom Count	31
Formal Charge	0
Complexity	677

SMILES

CC(=O)OCC1(C(C=CC(C1O)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)O

InChI

InChI=1S/C23H22O8/c1-15(24)29-14-23(28)19(31-22(27)17-10-6-3-7-11-17)13-12-18(20(23)25)30-21(26)16-8-4-2-5-9-16/h2-13,18-20,25,28H,14H2,1H3

InChIKey

LVQXSADIPBMJHN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 176598-10-0

CID: 74315891

Formula: C23H22O8

MW: 426.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	426.4
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	426.13146766
Monoisotopic Mass	426.13146766
Topological Polar Surface Area	119 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	677
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes