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

C27H27ClO10 — CID 125428754

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-(4-hydroxy-3-methoxyphenyl)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(OC)c1
InChIInChI=1S/C27H27ClO10/c1-12-8-16(30)21(14(10-20(31)37-5)13-6-7-15(29)17(9-13)34-2)25(32)27(12)26(33)22-18(35-3)11-19(36-4)23(28)24(22)38-27/h6-7,9,11-12,14,29,32H,8,10H2,1-5H3/t12-,14+,27+/m1/s1
InChIKeyXEGALRNFBABFFV-AWNXRPDDSA-N
MW546.96 g/mol
LogP4.15
Rot. Bonds7

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-(4-hydroxy-3-methoxyphenyl)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-(4-hydroxy-3-methoxyphenyl)propanoate (PubChem CID 125428754) has the molecular formula C27H27ClO10 and a molecular weight of 546.96 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-(4-hydroxy-3-methoxyphenyl)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-(4-hydroxy-3-methoxyphenyl)propanoate
PubChem CID125428754
Molecular FormulaC27H27ClO10
Molecular Weight546.96 g/mol
Exact Mass546.13
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-(4-hydroxy-3-methoxyphenyl)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(OC)c1
InChIInChI=1S/C27H27ClO10/c1-12-8-16(30)21(14(10-20(31)37-5)13-6-7-15(29)17(9-13)34-2)25(32)27(12)26(33)22-18(35-3)11-19(36-4)23(28)24(22)38-27/h6-7,9,11-12,14,29,32H,8,10H2,1-5H3/t12-,14+,27+/m1/s1
InChIKeyXEGALRNFBABFFV-AWNXRPDDSA-N
XLogP4.15
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.96
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(4-hydroxy-3-methoxyphenyl)propanoate with MolForge

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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-(4-hydroxy-3-methoxyphenyl)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-(4-hydroxy-3-methoxyphenyl)propanoate (CID 125428754) 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-(4-hydroxy-3-methoxyphenyl)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-(4-hydroxy-3-methoxyphenyl)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-(4-hydroxy-3-methoxyphenyl)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(OC)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-(4-hydroxy-3-methoxyphenyl)propanoate?
The InChIKey is XEGALRNFBABFFV-AWNXRPDDSA-N. The full InChI is InChI=1S/C27H27ClO10/c1-12-8-16(30)21(14(10-20(31)37-5)13-6-7-15(29)17(9-13)34-2)25(32)27(12)26(33)22-18(35-3)11-19(36-4)23(28)24(22)38-27/h6-7,9,11-12,14,29,32H,8,10H2,1-5H3/t12-,14+,27+/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-(4-hydroxy-3-methoxyphenyl)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-(4-hydroxy-3-methoxyphenyl)propanoate has a molecular weight of 546.96 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-(4-hydroxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 125428754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).