7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C16H15ClO5 — CID 567060

IUPAC7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOC1=CC(=O)C2(Oc3c(Cl)c(O)cc(C)c3C2=O)C(C)C1
InChIInChI=1S/C16H15ClO5/c1-7-4-10(18)13(17)14-12(7)15(20)16(22-14)8(2)5-9(21-3)6-11(16)19/h4,6,8,18H,5H2,1-3H3
InChIKeyYLHPJBSSMMETGY-UHFFFAOYSA-N
MW322.74 g/mol
LogP2.81
Rot. Bonds1

About 7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 567060) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is 7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
PubChem CID567060
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Name7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOC1=CC(=O)C2(Oc3c(Cl)c(O)cc(C)c3C2=O)C(C)C1
InChIInChI=1S/C16H15ClO5/c1-7-4-10(18)13(17)14-12(7)15(20)16(22-14)8(2)5-9(21-3)6-11(16)19/h4,6,8,18H,5H2,1-3H3
InChIKeyYLHPJBSSMMETGY-UHFFFAOYSA-N
XLogP2.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Related Compounds

3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 23424321
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 56950846
7-chloro-3'-(dimethylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163092582
(2S,5'R)-3'-(3-acetyl-4-hydroxyanilino)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 125429632
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 67096429
(2S,5'R)-7-chloro-4-hydroxy-3'-methoxy-5'-methyl-6-(5-methyl-1,2,4-oxadiazol-3-yl)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 131964475
7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163093153
7-chloro-3'-[2-(3,4-dihydroxyphenyl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163025474
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide
CID 127253356
N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide
CID 163092680
5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide
CID 163125030

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of 7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 567060) is 7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for 7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for 7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COC1=CC(=O)C2(Oc3c(Cl)c(O)cc(C)c3C2=O)C(C)C1.
What is the InChIKey of 7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The InChIKey is YLHPJBSSMMETGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-7-4-10(18)13(17)14-12(7)15(20)16(22-14)8(2)5-9(21-3)6-11(16)19/h4,6,8,18H,5H2,1-3H3.
What are the key properties of 7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 322.74 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 567060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).