Uvarigranol B

CAT: 0926-PGA20479-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-PGA20479-02Size:10 mg

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CAS Number

164204-79-9

Smiles

CC (=O) OC1C (C=CC (C1 (COC (=O) C2=CC=CC=C2) O) O) OC (=O) C3=CC=CC=C3

Molecular Formula

C23H22O8

Molecular Weight

426.4 g/mol

Controlled

Chemical Information

Uvarigranol B

CAS Number	164204-79-9
PubChem CID	133561686
IUPAC Name	(6-acetyloxy-5-benzoyloxy-1,2-dihydroxycyclohex-3-en-1-yl)methyl 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)OC1C(C=CC(C1(COC(=O)C2=CC=CC=C2)O)O)OC(=O)C3=CC=CC=C3

InChI

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

InChIKey

WTFRADBWXYQLMA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 164204-79-9

CID: 133561686

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