(3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one

C18H20ClNO5S — CID 134090294

IUPAC(3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
SMILESCCSC1=C/C(=N/O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C18H20ClNO5S/c1-5-26-13-7-10(20-22)6-9(2)18(13)17(21)14-11(23-3)8-12(24-4)15(19)16(14)25-18/h7-9,22H,5-6H2,1-4H3/b20-10+
InChIKeyMYHFVHOUONDHAL-KEBDBYFISA-N
MW397.88 g/mol
LogP4.18
Rot. Bonds4

About (3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one

(3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one (PubChem CID 134090294) has the molecular formula C18H20ClNO5S and a molecular weight of 397.88 g/mol. Its IUPAC name is (3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one.

Molecular Properties

Compound Name(3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
PubChem CID134090294
Molecular FormulaC18H20ClNO5S
Molecular Weight397.88 g/mol
Exact Mass397.08
IUPAC Name(3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
SMILESCCSC1=C/C(=N/O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C18H20ClNO5S/c1-5-26-13-7-10(20-22)6-9(2)18(13)17(21)14-11(23-3)8-12(24-4)15(19)16(14)25-18/h7-9,22H,5-6H2,1-4H3/b20-10+
InChIKeyMYHFVHOUONDHAL-KEBDBYFISA-N
XLogP4.18
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,5'R)-2'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 73053109
(2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 73053110
(2R,5'R)-3'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118206810
(2R,5'R)-3'-benzylsulfanyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 25172057
(2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
CID 44566065
(2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one
CID 44566066
(2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 56924745
(2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one
CID 25171850
(2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfonyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118206847
(2R,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-methylsulfonylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118207067
(2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfanyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118218023
(2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one
CID 25172056

Frequently Asked Questions

What is the IUPAC name of (3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one?
The IUPAC name of (3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one (CID 134090294) is (3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one.
What is the SMILES notation for (3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one?
The canonical SMILES for (3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one is CCSC1=C/C(=N/O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O.
What is the InChIKey of (3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one?
The InChIKey is MYHFVHOUONDHAL-KEBDBYFISA-N. The full InChI is InChI=1S/C18H20ClNO5S/c1-5-26-13-7-10(20-22)6-9(2)18(13)17(21)14-11(23-3)8-12(24-4)15(19)16(14)25-18/h7-9,22H,5-6H2,1-4H3/b20-10+.
What are the key properties of (3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one?
(3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one has a molecular weight of 397.88 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one is sourced from PubChem (CID 134090294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).