English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

31J

Summary

Name:	7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one
Formula:	C17 H22 O6
Formal charge:	0
Formula weight:	322.353 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one
OpenEye OEToolkits	1.9.2	6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-7-oxidanyl-chromen-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2Oc1c(c(O)c(OC)cc1C(=C2CCOCCOC)C)C
InChI	InChI	1.03	InChI=1S/C17H22O6/c1-10-12(5-6-22-8-7-20-3)17(19)23-16-11(2)15(18)14(21-4)9-13(10)16/h9,18H,5-8H2,1-4H3
InChIKey	InChI	1.03	CREFVEORJKJSQY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOCCC1=C(C)c2cc(OC)c(O)c(C)c2OC1=O
SMILES	CACTVS	3.385	COCCOCCC1=C(C)c2cc(OC)c(O)c(C)c2OC1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c(cc2c1OC(=O)C(=C2C)CCOCCOC)OC)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(cc2c1OC(=O)C(=C2C)CCOCCOC)OC)O

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon