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-(3-chloro-4-hydroxyphenyl)propanoate

C26H24Cl2O9 — CID 125429127

IUPACmethyl (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-(3-chloro-4-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C26H24Cl2O9/c1-11-7-16(30)20(13(9-19(31)36-4)12-5-6-15(29)14(27)8-12)24(32)26(11)25(33)21-17(34-2)10-18(35-3)22(28)23(21)37-26/h5-6,8,10-11,13,29,32H,7,9H2,1-4H3/t11-,13+,26+/m1/s1
InChIKeyLLJBSQNWTISYOX-NJAKMQSKSA-N
MW551.38 g/mol
LogP4.80
Rot. Bonds6

About 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-(3-chloro-4-hydroxyphenyl)propanoate

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-(3-chloro-4-hydroxyphenyl)propanoate (PubChem CID 125429127) has the molecular formula C26H24Cl2O9 and a molecular weight of 551.38 g/mol. Its IUPAC name is 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-(3-chloro-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (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-(3-chloro-4-hydroxyphenyl)propanoate
PubChem CID125429127
Molecular FormulaC26H24Cl2O9
Molecular Weight551.38 g/mol
Exact Mass550.08
IUPAC Namemethyl (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-(3-chloro-4-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C26H24Cl2O9/c1-11-7-16(30)20(13(9-19(31)36-4)12-5-6-15(29)14(27)8-12)24(32)26(11)25(33)21-17(34-2)10-18(35-3)22(28)23(21)37-26/h5-6,8,10-11,13,29,32H,7,9H2,1-4H3/t11-,13+,26+/m1/s1
InChIKeyLLJBSQNWTISYOX-NJAKMQSKSA-N
XLogP4.80
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.38
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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-(3-chloro-4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

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-(4-hydroxy-3-methoxyphenyl)propanoate
CID 125428754
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 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate
CID 163121726
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]-3-(2,4-dimethoxyphenyl)propanoate
CID 125429420
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
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
(2S,5'R)-7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 135640310
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-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]propanoate
CID 125428264
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide
CID 162884707
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-(2-sulfamoylethyl)propanamide
CID 162927247
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide
CID 162899070

Frequently Asked Questions

What is the IUPAC name of 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-(3-chloro-4-hydroxyphenyl)propanoate?
The IUPAC name of 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-(3-chloro-4-hydroxyphenyl)propanoate (CID 125429127) is 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-(3-chloro-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 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-(3-chloro-4-hydroxyphenyl)propanoate?
The canonical SMILES for 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-(3-chloro-4-hydroxyphenyl)propanoate is COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(Cl)c1.
What is the InChIKey of 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-(3-chloro-4-hydroxyphenyl)propanoate?
The InChIKey is LLJBSQNWTISYOX-NJAKMQSKSA-N. The full InChI is InChI=1S/C26H24Cl2O9/c1-11-7-16(30)20(13(9-19(31)36-4)12-5-6-15(29)14(27)8-12)24(32)26(11)25(33)21-17(34-2)10-18(35-3)22(28)23(21)37-26/h5-6,8,10-11,13,29,32H,7,9H2,1-4H3/t11-,13+,26+/m1/s1.
What are the key properties of 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-(3-chloro-4-hydroxyphenyl)propanoate?
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-(3-chloro-4-hydroxyphenyl)propanoate has a molecular weight of 551.38 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(3-chloro-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 125429127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).