(2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C19H20ClIO6 — CID 44566077

IUPAC(2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCCCOC1=C(I)C(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C19H20ClIO6/c1-5-6-26-18-15(21)10(22)7-9(2)19(18)17(23)13-11(24-3)8-12(25-4)14(20)16(13)27-19/h8-9H,5-7H2,1-4H3/t9-,19-/m1/s1
InChIKeyDCWULYIYJLKLQU-AYLIAGHASA-N
MW506.72 g/mol
LogP4.35
Rot. Bonds5

About (2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 44566077) has the molecular formula C19H20ClIO6 and a molecular weight of 506.72 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID44566077
Molecular FormulaC19H20ClIO6
Molecular Weight506.72 g/mol
Exact Mass506.00
IUPAC Name(2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCCCOC1=C(I)C(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C19H20ClIO6/c1-5-6-26-18-15(21)10(22)7-9(2)19(18)17(23)13-11(24-3)8-12(25-4)14(20)16(13)27-19/h8-9H,5-7H2,1-4H3/t9-,19-/m1/s1
InChIKeyDCWULYIYJLKLQU-AYLIAGHASA-N
XLogP4.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.72
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 44566077) is (2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is CCCOC1=C(I)C(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O.
What is the InChIKey of (2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is DCWULYIYJLKLQU-AYLIAGHASA-N. The full InChI is InChI=1S/C19H20ClIO6/c1-5-6-26-18-15(21)10(22)7-9(2)19(18)17(23)13-11(24-3)8-12(25-4)14(20)16(13)27-19/h8-9H,5-7H2,1-4H3/t9-,19-/m1/s1.
What are the key properties of (2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 506.72 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 44566077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).