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

C23H21ClO6S — CID 73053110

IUPAC(2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C=C(S(=O)Cc3ccccc3)C(=O)C[C@H]1C)C2=O
InChIInChI=1S/C23H21ClO6S/c1-13-9-15(25)18(31(27)12-14-7-5-4-6-8-14)11-23(13)22(26)19-16(28-2)10-17(29-3)20(24)21(19)30-23/h4-8,10-11,13H,9,12H2,1-3H3/t13-,23-,31?/m1/s1
InChIKeyUPOACYJBVPQWIC-AIZHSPNTSA-N
MW460.94 g/mol
LogP4.11
Rot. Bonds5

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

(2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 73053110) has the molecular formula C23H21ClO6S and a molecular weight of 460.94 g/mol. Its IUPAC name is (2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID73053110
Molecular FormulaC23H21ClO6S
Molecular Weight460.94 g/mol
Exact Mass460.07
IUPAC Name(2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C=C(S(=O)Cc3ccccc3)C(=O)C[C@H]1C)C2=O
InChIInChI=1S/C23H21ClO6S/c1-13-9-15(25)18(31(27)12-14-7-5-4-6-8-14)11-23(13)22(26)19-16(28-2)10-17(29-3)20(24)21(19)30-23/h4-8,10-11,13H,9,12H2,1-3H3/t13-,23-,31?/m1/s1
InChIKeyUPOACYJBVPQWIC-AIZHSPNTSA-N
XLogP4.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 73053110) is (2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C=C(S(=O)Cc3ccccc3)C(=O)C[C@H]1C)C2=O.
What is the InChIKey of (2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is UPOACYJBVPQWIC-AIZHSPNTSA-N. The full InChI is InChI=1S/C23H21ClO6S/c1-13-9-15(25)18(31(27)12-14-7-5-4-6-8-14)11-23(13)22(26)19-16(28-2)10-17(29-3)20(24)21(19)30-23/h4-8,10-11,13H,9,12H2,1-3H3/t13-,23-,31?/m1/s1.
What are the key properties of (2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 460.94 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 73053110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).