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

C17H17ClO7S — CID 118207067

IUPAC(2R,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-methylsulfonylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(S(C)(=O)=O)=CC(=O)C[C@H]1C
InChIInChI=1S/C17H17ClO7S/c1-8-5-9(19)6-12(26(4,21)22)17(8)16(20)13-10(23-2)7-11(24-3)14(18)15(13)25-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
InChIKeyPQROFVLRHSPJER-RBHXEPJQSA-N
MW400.84 g/mol
LogP2.21
Rot. Bonds3

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

(2R,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-methylsulfonylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 118207067) has the molecular formula C17H17ClO7S and a molecular weight of 400.84 g/mol. Its IUPAC name is (2R,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-methylsulfonylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2R,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-methylsulfonylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID118207067
Molecular FormulaC17H17ClO7S
Molecular Weight400.84 g/mol
Exact Mass400.04
IUPAC Name(2R,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-methylsulfonylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(S(C)(=O)=O)=CC(=O)C[C@H]1C
InChIInChI=1S/C17H17ClO7S/c1-8-5-9(19)6-12(26(4,21)22)17(8)16(20)13-10(23-2)7-11(24-3)14(18)15(13)25-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
InChIKeyPQROFVLRHSPJER-RBHXEPJQSA-N
XLogP2.21
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-methylsulfonylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2R,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-methylsulfonylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 118207067) is (2R,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-methylsulfonylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2R,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-methylsulfonylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2R,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-methylsulfonylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(S(C)(=O)=O)=CC(=O)C[C@H]1C.
What is the InChIKey of (2R,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-methylsulfonylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is PQROFVLRHSPJER-RBHXEPJQSA-N. The full InChI is InChI=1S/C17H17ClO7S/c1-8-5-9(19)6-12(26(4,21)22)17(8)16(20)13-10(23-2)7-11(24-3)14(18)15(13)25-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1.
What are the key properties of (2R,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-methylsulfonylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2R,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-methylsulfonylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 400.84 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-methylsulfonylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 118207067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).