7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C17H17ClO6 — CID 3512

IUPAC7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3
InChIKeyDDUHZTYCFQRHIY-UHFFFAOYSA-N
MW352.77 g/mol
LogP2.81
Rot. Bonds3

About 7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 3512) has the molecular formula C17H17ClO6 and a molecular weight of 352.77 g/mol. Its IUPAC name is 7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID3512
Molecular FormulaC17H17ClO6
Molecular Weight352.77 g/mol
Exact Mass352.07
IUPAC Name7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3
InChIKeyDDUHZTYCFQRHIY-UHFFFAOYSA-N
XLogP2.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione with MolForge

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Related Compounds

Griseofulvin
CID 441140
Dechlorogriseofulvin
CID 24066885
2',4,6-Trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione
CID 94273
(-)-Dehydrogriseofulvin
CID 3082005
Epigriseofulvin
CID 978395
(1'S,6'R)-7-Chloro-6-hydroxy-2',4-dimethoxy-6'-methylspiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione
CID 9974417
(2S,6'R)-2'-(benzyloxy)-7-chloro-4,6-dimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione
CID 25171633
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(4-methylphenyl)methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 44139468
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(2-phenylethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 44139588
(2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 44566077
(2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 46844024
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 46844137

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of 7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 3512) is 7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for 7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for 7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O.
What is the InChIKey of 7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is DDUHZTYCFQRHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3.
What are the key properties of 7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 352.77 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 3512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).