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Summary Geometry Related PDB entries

9CF

Summary

Name:	(3S)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
Formula:	C16 H20 O5
Formal charge:	0
Formula weight:	292.327 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
OpenEye OEToolkits	2.0.6	(3~{S})-3-[[(2~{R},6~{R})-6-methyloxan-2-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1C(OC(CC1)C)CC2OC(=O)c3c(cc(cc3C2)O)O
InChI	InChI	1.03	InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12-,13+/m1/s1
InChIKey	InChI	1.03	WOMKDMUZNBFXKG-WQAKAFBOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
SMILES	CACTVS	3.385	C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc(O)c3C(=O)O2)O1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H]1CCC[C@@H](O1)C[C@@H]2Cc3cc(cc(c3C(=O)O2)O)O
SMILES	OpenEye OEToolkits	2.0.6	CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O

218853

数据于2024-04-24公开中

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