Qianhucoumarin D

CAT: 0013-GTR19269161Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19269161Size:5 mg

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Description

Qianhucoumarin D

CAS Number

20516-19-2

Purity

>=98%

Molecular Formula

C18H18O7

Molecular Weight

346.3

Notes

For research use only.

Chemical Information

Qianhucoumarin D

CAS Number	20516-19-2
PubChem CID	21668701
IUPAC Name	[(9S,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate
Molecular Formula	C18H18O7
Molecular Weight	346.3
XLogP	2
Topological Polar Surface Area	88.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	609

SMILES

CC(=O)O[C@@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C

InChI

InChI=1S/C18H18O7/c1-9(19)22-16-14-12(25-18(3,4)17(16)23-10(2)20)7-5-11-6-8-13(21)24-15(11)14/h5-8,16-17H,1-4H3/t16-,17-/m0/s1

InChIKey

YJOWXMGENDGFDH-IRXDYDNUSA-N

Chemical Structure

2D Structure

CAS: 20516-19-2

CID: 21668701

Formula: C18H18O7

MW: 346.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	346.3
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	346.10525291
Monoisotopic Mass	346.10525291
Topological Polar Surface Area	88.1 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	609
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