Sappanol

CAT: 0926-LEA25419-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-LEA25419-02Size:25 mg

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CAS Number

111254-19-4

Smiles

C1C (C (C2=C (O1) C=C (C=C2) O) O) (CC3=CC (=C (C=C3) O) O) O

Molecular Formula

C16H16O6

Molecular Weight

304.29 g/mol

Controlled

Chemical Information

(3R,4S)-3-((3,4-Dihydroxyphenyl)methyl)-3,4-dihydro-2H-1-benzopyran-3,4,7-triol

sappanol has been reported in Biancaea sappan and Biancaea decapetala with data available.

CAS Number	111254-19-4
PubChem CID	13846649
IUPAC Name	(3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol
Molecular Formula	C16H16O6
Molecular Weight	304.29
XLogP	0.9
Topological Polar Surface Area	110
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	22
Formal Charge	0
Complexity	391

SMILES

C1[C@@]([C@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC(=C(C=C3)O)O)O

InChI

InChI=1S/C16H16O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,15,17-21H,7-8H2/t15-,16+/m0/s1

InChIKey

MPGFEHZDABUJFR-JKSUJKDBSA-N

Chemical Structure

2D Structure

CAS: 111254-19-4

CID: 13846649

Formula: C16H16O6

MW: 304.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	304.29
XLogP3	0.9
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	304.09468823
Monoisotopic Mass	304.09468823
Topological Polar Surface Area	110 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	391
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
CEA06784-01	Sappanone A

Catalog	Name
T126391-01	Sappanol