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

C21H19ClN2O6 — CID 154593890

IUPAC(2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(-c3cnc(OC)cn3)cc(OC)c1C2=O
InChIInChI=1S/C21H19ClN2O6/c1-10-5-11(25)6-15(28-3)21(10)20(26)17-14(27-2)7-12(18(22)19(17)30-21)13-8-24-16(29-4)9-23-13/h6-10H,5H2,1-4H3/t10-,21+/m1/s1
InChIKeyHQUMNZZLYYAMKY-UZJPJQLHSA-N
MW430.84 g/mol
LogP3.27
Rot. Bonds4

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

(2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 154593890) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID154593890
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Name(2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(-c3cnc(OC)cn3)cc(OC)c1C2=O
InChIInChI=1S/C21H19ClN2O6/c1-10-5-11(25)6-15(28-3)21(10)20(26)17-14(27-2)7-12(18(22)19(17)30-21)13-8-24-16(29-4)9-23-13/h6-10H,5H2,1-4H3/t10-,21+/m1/s1
InChIKeyHQUMNZZLYYAMKY-UZJPJQLHSA-N
XLogP3.27
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 67096429
7-bromo-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 162888056
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 25171427
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 56950706
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
[(2S,5'R)-7-chloro-6-(2-hydroxyethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-4-yl] hypoiodite
CID 137467368
(2S,5'R)-7-chloro-3'-[(2-iodophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 46843963
[(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate
CID 142550517
(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'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 91564943
(2S,3'E,5'R)-7-chloro-3'-(dimethylhydrazinylidene)-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
CID 25171848
(2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide
CID 142550521

Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 154593890) is (2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(-c3cnc(OC)cn3)cc(OC)c1C2=O.
What is the InChIKey of (2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is HQUMNZZLYYAMKY-UZJPJQLHSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c1-10-5-11(25)6-15(28-3)21(10)20(26)17-14(27-2)7-12(18(22)19(17)30-21)13-8-24-16(29-4)9-23-13/h6-10H,5H2,1-4H3/t10-,21+/m1/s1.
What are the key properties of (2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 430.84 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 154593890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).