Cleomiscosin B

CAT: 0926-BDA98593-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-BDA98593-02Size:50 mg

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CAS Number

76985-93-8

MDL Number

MFCD29049461

Smiles

CC (C1=CC (=NO1) COC) O

Molecular Formula

C20H18O8

Molecular Weight

386.40 g/mol

Controlled

Chemical Information

Cleomiscosin B

cleomiscosin B has been reported in Erycibe obtusifolia, Simaba orinocensis, and other organisms with data available.

CAS Number	76985-93-8
PubChem CID	156875
IUPAC Name	(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Molecular Formula	C20H18O8
Molecular Weight	386.4
XLogP	2.1
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	28
Formal Charge	0
Complexity	595

SMILES

COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO)O

InChI

InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-19-14(25-2)8-11-4-6-16(23)27-18(11)20(19)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1

InChIKey

XGADTAYOFHOFIW-NVXWUHKLSA-N

Chemical Structure

2D Structure

CAS: 76985-93-8

CID: 156875

Formula: C20H18O8

MW: 386.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	386.4
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	386.10016753
Monoisotopic Mass	386.10016753
Topological Polar Surface Area	104 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	595
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