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

C20H24ClNO5S — CID 118218023

IUPAC(2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfanyl]-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(SCCN(C)C)=CC(=O)C[C@H]1C
InChIInChI=1S/C20H24ClNO5S/c1-11-8-12(23)9-15(28-7-6-22(2)3)20(11)19(24)16-13(25-4)10-14(26-5)17(21)18(16)27-20/h9-11H,6-8H2,1-5H3/t11-,20+/m1/s1
InChIKeyLPMMOHXMTVTGOB-GIPWTMENSA-N
MW425.93 g/mol
LogP3.46
Rot. Bonds6

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

(2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfanyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 118218023) has the molecular formula C20H24ClNO5S and a molecular weight of 425.93 g/mol. Its IUPAC name is (2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfanyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfanyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID118218023
Molecular FormulaC20H24ClNO5S
Molecular Weight425.93 g/mol
Exact Mass425.11
IUPAC Name(2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfanyl]-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(SCCN(C)C)=CC(=O)C[C@H]1C
InChIInChI=1S/C20H24ClNO5S/c1-11-8-12(23)9-15(28-7-6-22(2)3)20(11)19(24)16-13(25-4)10-14(26-5)17(21)18(16)27-20/h9-11H,6-8H2,1-5H3/t11-,20+/m1/s1
InChIKeyLPMMOHXMTVTGOB-GIPWTMENSA-N
XLogP3.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfanyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfanyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 118218023) is (2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfanyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfanyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfanyl]-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(SCCN(C)C)=CC(=O)C[C@H]1C.
What is the InChIKey of (2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfanyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is LPMMOHXMTVTGOB-GIPWTMENSA-N. The full InChI is InChI=1S/C20H24ClNO5S/c1-11-8-12(23)9-15(28-7-6-22(2)3)20(11)19(24)16-13(25-4)10-14(26-5)17(21)18(16)27-20/h9-11H,6-8H2,1-5H3/t11-,20+/m1/s1.
What are the key properties of (2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfanyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfanyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 425.93 g/mol, XLogP of 3.46, 6 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-3'-[2-(dimethylamino)ethylsulfanyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 118218023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).