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

C23H21ClO7S — CID 118206810

IUPAC(2R,5'R)-3'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(S(=O)(=O)Cc2ccccc2)=CC(=O)C[C@H]1C
InChIInChI=1S/C23H21ClO7S/c1-13-9-15(25)10-18(32(27,28)12-14-7-5-4-6-8-14)23(13)22(26)19-16(29-2)11-17(30-3)20(24)21(19)31-23/h4-8,10-11,13H,9,12H2,1-3H3/t13-,23+/m1/s1
InChIKeyVWMPUTNQIXLKNG-ZLOXQWCVSA-N
MW476.93 g/mol
LogP3.78
Rot. Bonds5

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

(2R,5'R)-3'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 118206810) has the molecular formula C23H21ClO7S and a molecular weight of 476.93 g/mol. Its IUPAC name is (2R,5'R)-3'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2R,5'R)-3'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID118206810
Molecular FormulaC23H21ClO7S
Molecular Weight476.93 g/mol
Exact Mass476.07
IUPAC Name(2R,5'R)-3'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(S(=O)(=O)Cc2ccccc2)=CC(=O)C[C@H]1C
InChIInChI=1S/C23H21ClO7S/c1-13-9-15(25)10-18(32(27,28)12-14-7-5-4-6-8-14)23(13)22(26)19-16(29-2)11-17(30-3)20(24)21(19)31-23/h4-8,10-11,13H,9,12H2,1-3H3/t13-,23+/m1/s1
InChIKeyVWMPUTNQIXLKNG-ZLOXQWCVSA-N
XLogP3.78
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R,5'R)-3'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,5'R)-3'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2R,5'R)-3'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 118206810) is (2R,5'R)-3'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2R,5'R)-3'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2R,5'R)-3'-benzylsulfonyl-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(C2=O)C(S(=O)(=O)Cc2ccccc2)=CC(=O)C[C@H]1C.
What is the InChIKey of (2R,5'R)-3'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is VWMPUTNQIXLKNG-ZLOXQWCVSA-N. The full InChI is InChI=1S/C23H21ClO7S/c1-13-9-15(25)10-18(32(27,28)12-14-7-5-4-6-8-14)23(13)22(26)19-16(29-2)11-17(30-3)20(24)21(19)31-23/h4-8,10-11,13H,9,12H2,1-3H3/t13-,23+/m1/s1.
What are the key properties of (2R,5'R)-3'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2R,5'R)-3'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 476.93 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5'R)-3'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 118206810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).