D4O

(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

Created:	2019-06-27
Last modified:	2020-04-08

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1 entries where D4O is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	3
Bond Count	45
Aromatic Bond Count	6

2D diagram of D4O

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Chemical Component Summary
Name	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Systematic Name (OpenEye OEToolkits)	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula	C₁₇ H₂₂ O₄
Molecular Weight	290.354
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
SMILES	OpenEye OEToolkits	2.0.7	CC1CCCC(C1)CC2Cc3cc(cc(c3C(=O)O2)O)O
Canonical SMILES	CACTVS	3.385	C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O
InChI	InChI	1.03	InChI=1S/C17H22O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7,9-11,14,18-19H,2-6,8H2,1H3/t10-,11-,14-/m0/s1
InChIKey	InChI	1.03	ZGIJWPKFHHUCIH-MJVIPROJSA-N

Related Resource References

Resource Name	Reference
PubChem	146018248

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