Calycanthoside

CAT: 0926-AAA48391-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-AAA48391-04Size:25 mg

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CAS Number

483-91-0

MDL Number

MFCD00143915

Smiles

COC1=C (C (=C2C (=C1) C=CC (=O) O2) OC) O[C@H]3[C@@H] ([C@H] ([C@@H] ([C@H] (O3) CO) O) O) O

Molecular Formula

C17H20O10

Molecular Weight

384.33 g/mol

Controlled

Chemical Information

Calycanthoside

isofraxidin-7-glucoside has been reported in Boeremia exigua, Boeremia foveata, and other organisms with data available.

CAS Number	483-91-0
PubChem CID	5318566
IUPAC Name	6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Molecular Formula	C17H20O10
Molecular Weight	384.3
XLogP	-0.3
Topological Polar Surface Area	144
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Heavy Atom Count	27
Formal Charge	0
Complexity	554

SMILES

COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1

InChIKey

IKUQEFGEUOOPGY-QSDFBURQSA-N

Chemical Structure

2D Structure

CAS: 483-91-0

CID: 5318566

Formula: C17H20O10

MW: 384.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	384.3
XLogP3	-0.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	384.10564683
Monoisotopic Mass	384.10564683
Topological Polar Surface Area	144 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	554
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19183854-01	Calycanthoside

Calycanthoside

Chemical Information

Alternative Products

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