(2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C24H26ClN3O8 — CID 135640228

IUPAC(2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOCCc1noc(CC/N=C/C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)n1
InChIInChI=1S/C24H26ClN3O8/c1-12-9-14(29)13(11-26-7-5-18-27-17(28-36-18)6-8-32-2)22(30)24(12)23(31)19-15(33-3)10-16(34-4)20(25)21(19)35-24/h10-12,30H,5-9H2,1-4H3/b26-11+/t12-,24+/m1/s1
InChIKeySKIZPYXNBFOZEB-GZZFKETDSA-N
MW519.94 g/mol
LogP2.98
Rot. Bonds9

About (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 135640228) has the molecular formula C24H26ClN3O8 and a molecular weight of 519.94 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID135640228
Molecular FormulaC24H26ClN3O8
Molecular Weight519.94 g/mol
Exact Mass519.14
IUPAC Name(2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOCCc1noc(CC/N=C/C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)n1
InChIInChI=1S/C24H26ClN3O8/c1-12-9-14(29)13(11-26-7-5-18-27-17(28-36-18)6-8-32-2)22(30)24(12)23(31)19-15(33-3)10-16(34-4)20(25)21(19)35-24/h10-12,30H,5-9H2,1-4H3/b26-11+/t12-,24+/m1/s1
InChIKeySKIZPYXNBFOZEB-GZZFKETDSA-N
XLogP2.98
TPSA142.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.94
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 135640623
7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 163093878
4-[[(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)methylideneamino]methyl]benzenesulfonamide
CID 163082948
(2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 135640830
7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 163094476
(2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 135639963
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 127253155
methyl (3R)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-4-methylpentanoate
CID 125428416
7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163093096
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 162902229
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]propanoate
CID 125429186
methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 125428254

Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 135640228) is (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COCCc1noc(CC/N=C/C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)n1.
What is the InChIKey of (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is SKIZPYXNBFOZEB-GZZFKETDSA-N. The full InChI is InChI=1S/C24H26ClN3O8/c1-12-9-14(29)13(11-26-7-5-18-27-17(28-36-18)6-8-32-2)22(30)24(12)23(31)19-15(33-3)10-16(34-4)20(25)21(19)35-24/h10-12,30H,5-9H2,1-4H3/b26-11+/t12-,24+/m1/s1.
What are the key properties of (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 519.94 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 135640228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).