49C

(1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one

Created:	2014-10-28
Last modified:	2014-11-12

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1 entries where 49C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	12

2D diagram of 49C

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Chemical Component Summary
Name	(1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one
Systematic Name (OpenEye OEToolkits)	(3R)-5'-(2-chlorophenyl)sulfanyl-4'-oxidanyl-spiro[1,2-dihydroindene-3,2'-3H-pyran]-6'-one
Formula	C₁₉ H₁₅ Cl O₃ S
Molecular Weight	358.839
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4ccccc4SC1=C(O)CC3(OC1=O)c2ccccc2CC3
SMILES	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)O[C]3(CCc4ccccc34)C1
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)CCC23CC(=C(C(=O)O3)Sc4ccccc4Cl)O
Canonical SMILES	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)O[C@]3(CCc4ccccc34)C1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)CC[C@@]23CC(=C(C(=O)O3)Sc4ccccc4Cl)O
InChI	InChI	1.03	InChI=1S/C19H15ClO3S/c20-14-7-3-4-8-16(14)24-17-15(21)11-19(23-18(17)22)10-9-12-5-1-2-6-13(12)19/h1-8,21H,9-11H2/t19-/m1/s1
InChIKey	InChI	1.03	RBPDUTMGGGWCRQ-LJQANCHMSA-N

Related Resource References

Resource Name	Reference
PubChem	86277905

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