7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

C27H31NO8 — CID 78149474

IUPAC7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1cc(C=C2Oc3c(CN4CCC5(CC4)OCCO5)c(O)cc(C)c3C2=O)cc(OC)c1OC
InChIInChI=1S/C27H31NO8/c1-16-11-19(29)18(15-28-7-5-27(6-8-28)34-9-10-35-27)25-23(16)24(30)20(36-25)12-17-13-21(31-2)26(33-4)22(14-17)32-3/h11-14,29H,5-10,15H2,1-4H3
InChIKeyRAWNRPFIIWKOEP-UHFFFAOYSA-N
MW497.54 g/mol
LogP3.68
Rot. Bonds6

About 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 78149474) has the molecular formula C27H31NO8 and a molecular weight of 497.54 g/mol. Its IUPAC name is 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID78149474
Molecular FormulaC27H31NO8
Molecular Weight497.54 g/mol
Exact Mass497.20
IUPAC Name7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1cc(C=C2Oc3c(CN4CCC5(CC4)OCCO5)c(O)cc(C)c3C2=O)cc(OC)c1OC
InChIInChI=1S/C27H31NO8/c1-16-11-19(29)18(15-28-7-5-27(6-8-28)34-9-10-35-27)25-23(16)24(30)20(36-25)12-17-13-21(31-2)26(33-4)22(14-17)32-3/h11-14,29H,5-10,15H2,1-4H3
InChIKeyRAWNRPFIIWKOEP-UHFFFAOYSA-N
XLogP3.68
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one
CID 95023445
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one
CID 95399271
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 110275405
(2E)-2-[(4-chlorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 110275466
(2E)-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-4-methyl-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 110275625
6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 163167497
(1S,9R)-11-[[(2Z)-6-hydroxy-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95399193
(1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163183245
11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74252983
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690
(2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one
CID 110275515
(2Z)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(2,4-dichlorophenyl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one
CID 95399254

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (CID 78149474) is 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is COc1cc(C=C2Oc3c(CN4CCC5(CC4)OCCO5)c(O)cc(C)c3C2=O)cc(OC)c1OC.
What is the InChIKey of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is RAWNRPFIIWKOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO8/c1-16-11-19(29)18(15-28-7-5-27(6-8-28)34-9-10-35-27)25-23(16)24(30)20(36-25)12-17-13-21(31-2)26(33-4)22(14-17)32-3/h11-14,29H,5-10,15H2,1-4H3.
What are the key properties of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 497.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 78149474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).