6-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-3',4',5'-triol hydrate

6-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-3',4',5'-triol hydrate

CAS: 1201913-82-7

Formula: C22H28O7

SMILES: O.CCC1=CC=C(CC2=CC3=C(COC33OC(CO)C(O)C(O)C3O)C=C2)C=C1

IUPAC: 6-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-3',4',5'-triol hydrate

InChI: InChI=1/C22H26O6.H2O/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22;/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3;1H2

Composition: C (65.33%), H (6.98%), O (27.69%)

Molar Mass: 404.459

Atom Count: 57

Heavy Atom Count: 29

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	5
Exact Mass	404.183503242
Formal Charge	0
FSP3	0.45
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
InChIKey	ZXOCGDDVNPDRIW-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	103.33
Topological Polar Surface Area	99.38
Polarizability	40.59
Ring Count	4
Rotatable Bond Count	4

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Purity	LeadTime	CAS	PacketSize	UnitPrice
98%	<4 Days	1201913-82-7		$47.39-$412.78$47.39$68.03$101.67$182.69$412.78