Sepinol

CAT: 0926-XCA06163-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-XCA06163-01Size:5 mg

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CAS Number

72061-63-3

MDL Number

MFCD20274681

Smiles

COC1=C (C=C (C=C1O) C2C (C (=O) C3=C (O2) C=C (C=C3) O) O) O

Molecular Formula

C16H14O7

Molecular Weight

318.28 g/mol

Controlled

Chemical Information

Sepinol

CAS Number	72061-63-3
PubChem CID	91884832
IUPAC Name	(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
Molecular Formula	C16H14O7
Molecular Weight	318.28
XLogP	1.3
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Heavy Atom Count	23
Formal Charge	0
Complexity	430

SMILES

COC1=C(C=C(C=C1O)[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O

InChI

InChI=1S/C16H14O7/c1-22-16-10(18)4-7(5-11(16)19)15-14(21)13(20)9-3-2-8(17)6-12(9)23-15/h2-6,14-15,17-19,21H,1H3/t14-,15+/m0/s1

InChIKey

AFCZAKZBCYSVSS-LSDHHAIUSA-N

Chemical Structure

2D Structure

CAS: 72061-63-3

CID: 91884832

Formula: C16H14O7

MW: 318.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	318.28
XLogP3	1.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	318.07395278
Monoisotopic Mass	318.07395278
Topological Polar Surface Area	116 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	430
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

Catalog	Name
HY-N1287	Sepinol