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

C23H21ClO5S — CID 25172057

IUPAC(2R,5'R)-3'-benzylsulfanyl-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(SCc2ccccc2)=CC(=O)C[C@H]1C
InChIInChI=1S/C23H21ClO5S/c1-13-9-15(25)10-18(30-12-14-7-5-4-6-8-14)23(13)22(26)19-16(27-2)11-17(28-3)20(24)21(19)29-23/h4-8,10-11,13H,9,12H2,1-3H3/t13-,23+/m1/s1
InChIKeyKOWBFBWFLFWGIE-ZLOXQWCVSA-N
MW444.94 g/mol
LogP5.10
Rot. Bonds5

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

(2R,5'R)-3'-benzylsulfanyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 25172057) has the molecular formula C23H21ClO5S and a molecular weight of 444.94 g/mol. Its IUPAC name is (2R,5'R)-3'-benzylsulfanyl-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'-benzylsulfanyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID25172057
Molecular FormulaC23H21ClO5S
Molecular Weight444.94 g/mol
Exact Mass444.08
IUPAC Name(2R,5'R)-3'-benzylsulfanyl-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(SCc2ccccc2)=CC(=O)C[C@H]1C
InChIInChI=1S/C23H21ClO5S/c1-13-9-15(25)10-18(30-12-14-7-5-4-6-8-14)23(13)22(26)19-16(27-2)11-17(28-3)20(24)21(19)29-23/h4-8,10-11,13H,9,12H2,1-3H3/t13-,23+/m1/s1
InChIKeyKOWBFBWFLFWGIE-ZLOXQWCVSA-N
XLogP5.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,5'R)-3'-benzylsulfanyl-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'-benzylsulfanyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 25172057) is (2R,5'R)-3'-benzylsulfanyl-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'-benzylsulfanyl-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'-benzylsulfanyl-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(SCc2ccccc2)=CC(=O)C[C@H]1C.
What is the InChIKey of (2R,5'R)-3'-benzylsulfanyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is KOWBFBWFLFWGIE-ZLOXQWCVSA-N. The full InChI is InChI=1S/C23H21ClO5S/c1-13-9-15(25)10-18(30-12-14-7-5-4-6-8-14)23(13)22(26)19-16(27-2)11-17(28-3)20(24)21(19)29-23/h4-8,10-11,13H,9,12H2,1-3H3/t13-,23+/m1/s1.
What are the key properties of (2R,5'R)-3'-benzylsulfanyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2R,5'R)-3'-benzylsulfanyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 444.94 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5'R)-3'-benzylsulfanyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 25172057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).