2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione

C18H18O7 — CID 78162546

IUPAC2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione
SMILESCOC1(C)C(=O)C(O)=C(C)C(=O)C12Oc1c(C)c(O)cc(C)c1C2=O
InChIInChI=1S/C18H18O7/c1-7-6-10(19)8(2)13-11(7)15(22)18(25-13)14(21)9(3)12(20)16(23)17(18,4)24-5/h6,19-20H,1-5H3
InChIKeyFCFHTOILPAFNFS-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.71
Rot. Bonds1

About 2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione

2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione (PubChem CID 78162546) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione.

Molecular Properties

Compound Name2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione
PubChem CID78162546
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione
SMILESCOC1(C)C(=O)C(O)=C(C)C(=O)C12Oc1c(C)c(O)cc(C)c1C2=O
InChIInChI=1S/C18H18O7/c1-7-6-10(19)8(2)13-11(7)15(22)18(25-13)14(21)9(3)12(20)16(23)17(18,4)24-5/h6,19-20H,1-5H3
InChIKeyFCFHTOILPAFNFS-UHFFFAOYSA-N
XLogP1.71
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione
CID 71732011
3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one
CID 90322823
[(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate
CID 177377527
[(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] 2-aminoacetate
CID 177377526
(1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one
CID 70219779
7-chloro-6-hydroxy-3'-methoxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 567060
4,6-dihydroxy-7-methyl-1-benzofuran-3-one
CID 14282792
10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
CID 139590087
5,8-dimethyl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 13067783
2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione
CID 3955719
(3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one
CID 164610675
2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one
CID 135972628

Frequently Asked Questions

What is the IUPAC name of 2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione?
The IUPAC name of 2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione (CID 78162546) is 2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione.
What is the SMILES notation for 2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione?
The canonical SMILES for 2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione is COC1(C)C(=O)C(O)=C(C)C(=O)C12Oc1c(C)c(O)cc(C)c1C2=O.
What is the InChIKey of 2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione?
The InChIKey is FCFHTOILPAFNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-7-6-10(19)8(2)13-11(7)15(22)18(25-13)14(21)9(3)12(20)16(23)17(18,4)24-5/h6,19-20H,1-5H3.
What are the key properties of 2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione?
2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione has a molecular weight of 346.34 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione is sourced from PubChem (CID 78162546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).