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

C23H27ClO8 — CID 125428416

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]-4-methylpentanoate
SMILESCOC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)C(C)C
InChIInChI=1S/C23H27ClO8/c1-10(2)12(8-16(26)31-6)17-13(25)7-11(3)23(21(17)27)22(28)18-14(29-4)9-15(30-5)19(24)20(18)32-23/h9-12,27H,7-8H2,1-6H3/t11-,12-,23+/m1/s1
InChIKeyJTNHPNWIIQPTMN-MNDBLIDSSA-N
MW466.91 g/mol
LogP3.93
Rot. Bonds6

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]-4-methylpentanoate

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 (PubChem CID 125428416) has the molecular formula C23H27ClO8 and a molecular weight of 466.91 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]-4-methylpentanoate.

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]-4-methylpentanoate
PubChem CID125428416
Molecular FormulaC23H27ClO8
Molecular Weight466.91 g/mol
Exact Mass466.14
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]-4-methylpentanoate
SMILESCOC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)C(C)C
InChIInChI=1S/C23H27ClO8/c1-10(2)12(8-16(26)31-6)17-13(25)7-11(3)23(21(17)27)22(28)18-14(29-4)9-15(30-5)19(24)20(18)32-23/h9-12,27H,7-8H2,1-6H3/t11-,12-,23+/m1/s1
InChIKeyJTNHPNWIIQPTMN-MNDBLIDSSA-N
XLogP3.93
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.91
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-4-methylpentanoate with MolForge

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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]-4-methylpentanoate?
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]-4-methylpentanoate (CID 125428416) 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]-4-methylpentanoate.
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]-4-methylpentanoate?
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]-4-methylpentanoate is COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)C(C)C.
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]-4-methylpentanoate?
The InChIKey is JTNHPNWIIQPTMN-MNDBLIDSSA-N. The full InChI is InChI=1S/C23H27ClO8/c1-10(2)12(8-16(26)31-6)17-13(25)7-11(3)23(21(17)27)22(28)18-14(29-4)9-15(30-5)19(24)20(18)32-23/h9-12,27H,7-8H2,1-6H3/t11-,12-,23+/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]-4-methylpentanoate?
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 has a molecular weight of 466.91 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-4-methylpentanoate is sourced from PubChem (CID 125428416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).