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

C22H19ClO6S — CID 72737651

IUPAC(2S,5'R)-2'-(benzenesulfinyl)-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)c3ccccc3)C(=O)C[C@H]1C)C2=O
InChIInChI=1S/C22H19ClO6S/c1-12-9-14(24)17(30(26)13-7-5-4-6-8-13)11-22(12)21(25)18-15(27-2)10-16(28-3)19(23)20(18)29-22/h4-8,10-12H,9H2,1-3H3/t12-,22-,30?/m1/s1
InChIKeyPYRLFNHMKOKIBV-BYGLIRNBSA-N
MW446.91 g/mol
LogP3.97
Rot. Bonds4

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

(2S,5'R)-2'-(benzenesulfinyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 72737651) has the molecular formula C22H19ClO6S and a molecular weight of 446.91 g/mol. Its IUPAC name is (2S,5'R)-2'-(benzenesulfinyl)-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'-(benzenesulfinyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID72737651
Molecular FormulaC22H19ClO6S
Molecular Weight446.91 g/mol
Exact Mass446.06
IUPAC Name(2S,5'R)-2'-(benzenesulfinyl)-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)c3ccccc3)C(=O)C[C@H]1C)C2=O
InChIInChI=1S/C22H19ClO6S/c1-12-9-14(24)17(30(26)13-7-5-4-6-8-13)11-22(12)21(25)18-15(27-2)10-16(28-3)19(23)20(18)29-22/h4-8,10-12H,9H2,1-3H3/t12-,22-,30?/m1/s1
InChIKeyPYRLFNHMKOKIBV-BYGLIRNBSA-N
XLogP3.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.97
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'-(benzenesulfinyl)-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'-(benzenesulfinyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 72737651) is (2S,5'R)-2'-(benzenesulfinyl)-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'-(benzenesulfinyl)-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'-(benzenesulfinyl)-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)c3ccccc3)C(=O)C[C@H]1C)C2=O.
What is the InChIKey of (2S,5'R)-2'-(benzenesulfinyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is PYRLFNHMKOKIBV-BYGLIRNBSA-N. The full InChI is InChI=1S/C22H19ClO6S/c1-12-9-14(24)17(30(26)13-7-5-4-6-8-13)11-22(12)21(25)18-15(27-2)10-16(28-3)19(23)20(18)29-22/h4-8,10-12H,9H2,1-3H3/t12-,22-,30?/m1/s1.
What are the key properties of (2S,5'R)-2'-(benzenesulfinyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2S,5'R)-2'-(benzenesulfinyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 446.91 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'R)-2'-(benzenesulfinyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 72737651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).