D4U

(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

Created:	2019-06-28
Last modified:	2020-04-08

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1 entries where D4U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	6

2D diagram of D4U

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Chemical Component Summary
Name	(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Systematic Name (OpenEye OEToolkits)	(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula	C₁₆ H₂₀ O₄
Molecular Weight	276.328
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1cc(O)c2C(=O)O[CH](CC3CCCCC3)Cc2c1
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(c2c1CC(OC2=O)CC3CCCCC3)O)O
Canonical SMILES	CACTVS	3.385	Oc1cc(O)c2C(=O)O[C@@H](CC3CCCCC3)Cc2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(c2c1C[C@@H](OC2=O)CC3CCCCC3)O)O
InChI	InChI	1.03	InChI=1S/C16H20O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7,9-10,13,17-18H,1-6,8H2/t13-/m0/s1
InChIKey	InChI	1.03	DGZHGFFAXFRYBW-ZDUSSCGKSA-N

Related Resource References

Resource Name	Reference
PubChem	146018249

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