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

C28H29ClO10 — CID 125429420

IUPACmethyl (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
SMILESCOC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OC)cc1OC
InChIInChI=1S/C28H29ClO10/c1-13-9-17(30)22(16(11-21(31)38-6)15-8-7-14(34-2)10-18(15)35-3)26(32)28(13)27(33)23-19(36-4)12-20(37-5)24(29)25(23)39-28/h7-8,10,12-13,16,32H,9,11H2,1-6H3/t13-,16-,28+/m1/s1
InChIKeyYBQAXLGNISJVRY-NGTFFEPXSA-N
MW560.98 g/mol
LogP4.46
Rot. Bonds8

About 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

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 (PubChem CID 125429420) has the molecular formula C28H29ClO10 and a molecular weight of 560.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID125429420
Molecular FormulaC28H29ClO10
Molecular Weight560.98 g/mol
Exact Mass560.14
IUPAC Namemethyl (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
SMILESCOC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OC)cc1OC
InChIInChI=1S/C28H29ClO10/c1-13-9-17(30)22(16(11-21(31)38-6)15-8-7-14(34-2)10-18(15)35-3)26(32)28(13)27(33)23-19(36-4)12-20(37-5)24(29)25(23)39-28/h7-8,10,12-13,16,32H,9,11H2,1-6H3/t13-,16-,28+/m1/s1
InChIKeyYBQAXLGNISJVRY-NGTFFEPXSA-N
XLogP4.46
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.98
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 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 (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
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
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 (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]-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)-3-(4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide
CID 162899070
(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
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)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide
CID 162884707

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(OC)cc1OC.
What is the InChIKey of 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?
The InChIKey is YBQAXLGNISJVRY-NGTFFEPXSA-N. The full InChI is InChI=1S/C28H29ClO10/c1-13-9-17(30)22(16(11-21(31)38-6)15-8-7-14(34-2)10-18(15)35-3)26(32)28(13)27(33)23-19(36-4)12-20(37-5)24(29)25(23)39-28/h7-8,10,12-13,16,32H,9,11H2,1-6H3/t13-,16-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 560.98 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125429420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).