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

C32H30ClNO9 — CID 125428264

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-[3-(pyridin-3-ylmethoxy)phenyl]propanoate
SMILESCOC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cccc(OCc2cccnc2)c1
InChIInChI=1S/C32H30ClNO9/c1-17-11-22(35)26(30(37)32(17)31(38)27-23(39-2)14-24(40-3)28(33)29(27)43-32)21(13-25(36)41-4)19-8-5-9-20(12-19)42-16-18-7-6-10-34-15-18/h5-10,12,14-15,17,21,37H,11,13,16H2,1-4H3/t17-,21-,32+/m1/s1
InChIKeyBZZUYPOCUSYNRD-SHNLADLASA-N
MW608.04 g/mol
LogP5.41
Rot. Bonds9

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-[3-(pyridin-3-ylmethoxy)phenyl]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-[3-(pyridin-3-ylmethoxy)phenyl]propanoate (PubChem CID 125428264) has the molecular formula C32H30ClNO9 and a molecular weight of 608.04 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-[3-(pyridin-3-ylmethoxy)phenyl]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-[3-(pyridin-3-ylmethoxy)phenyl]propanoate
PubChem CID125428264
Molecular FormulaC32H30ClNO9
Molecular Weight608.04 g/mol
Exact Mass607.16
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-[3-(pyridin-3-ylmethoxy)phenyl]propanoate
SMILESCOC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cccc(OCc2cccnc2)c1
InChIInChI=1S/C32H30ClNO9/c1-17-11-22(35)26(30(37)32(17)31(38)27-23(39-2)14-24(40-3)28(33)29(27)43-32)21(13-25(36)41-4)19-8-5-9-20(12-19)42-16-18-7-6-10-34-15-18/h5-10,12,14-15,17,21,37H,11,13,16H2,1-4H3/t17-,21-,32+/m1/s1
InChIKeyBZZUYPOCUSYNRD-SHNLADLASA-N
XLogP5.41
TPSA130.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.04
LogP ≤ 55.41
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-[3-(pyridin-3-ylmethoxy)phenyl]propanoate with MolForge

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

Launch Full Analysis

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-[3-(pyridin-3-ylmethoxy)phenyl]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-[3-(pyridin-3-ylmethoxy)phenyl]propanoate (CID 125428264) 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-[3-(pyridin-3-ylmethoxy)phenyl]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-[3-(pyridin-3-ylmethoxy)phenyl]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-[3-(pyridin-3-ylmethoxy)phenyl]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)c1cccc(OCc2cccnc2)c1.
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-[3-(pyridin-3-ylmethoxy)phenyl]propanoate?
The InChIKey is BZZUYPOCUSYNRD-SHNLADLASA-N. The full InChI is InChI=1S/C32H30ClNO9/c1-17-11-22(35)26(30(37)32(17)31(38)27-23(39-2)14-24(40-3)28(33)29(27)43-32)21(13-25(36)41-4)19-8-5-9-20(12-19)42-16-18-7-6-10-34-15-18/h5-10,12,14-15,17,21,37H,11,13,16H2,1-4H3/t17-,21-,32+/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-[3-(pyridin-3-ylmethoxy)phenyl]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-[3-(pyridin-3-ylmethoxy)phenyl]propanoate has a molecular weight of 608.04 g/mol, XLogP of 5.41, 9 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-[3-(pyridin-3-ylmethoxy)phenyl]propanoate is sourced from PubChem (CID 125428264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).