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

C20H24ClNO7S — CID 118206847

IUPAC(2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfonyl]-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)CCN(C)C)=CC(=O)C[C@H]1C
InChIInChI=1S/C20H24ClNO7S/c1-11-8-12(23)9-15(30(25,26)7-6-22(2)3)20(11)19(24)16-13(27-4)10-14(28-5)17(21)18(16)29-20/h9-11H,6-8H2,1-5H3/t11-,20+/m1/s1
InChIKeyZPRNDQDJRBGJQN-GIPWTMENSA-N
MW457.93 g/mol
LogP2.14
Rot. Bonds6

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

(2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfonyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 118206847) has the molecular formula C20H24ClNO7S and a molecular weight of 457.93 g/mol. Its IUPAC name is (2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfonyl]-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)ethylsulfonyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID118206847
Molecular FormulaC20H24ClNO7S
Molecular Weight457.93 g/mol
Exact Mass457.10
IUPAC Name(2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfonyl]-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)CCN(C)C)=CC(=O)C[C@H]1C
InChIInChI=1S/C20H24ClNO7S/c1-11-8-12(23)9-15(30(25,26)7-6-22(2)3)20(11)19(24)16-13(27-4)10-14(28-5)17(21)18(16)29-20/h9-11H,6-8H2,1-5H3/t11-,20+/m1/s1
InChIKeyZPRNDQDJRBGJQN-GIPWTMENSA-N
XLogP2.14
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfonyl]-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)ethylsulfonyl]-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)ethylsulfonyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 118206847) is (2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfonyl]-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)ethylsulfonyl]-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)ethylsulfonyl]-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)CCN(C)C)=CC(=O)C[C@H]1C.
What is the InChIKey of (2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfonyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is ZPRNDQDJRBGJQN-GIPWTMENSA-N. The full InChI is InChI=1S/C20H24ClNO7S/c1-11-8-12(23)9-15(30(25,26)7-6-22(2)3)20(11)19(24)16-13(27-4)10-14(28-5)17(21)18(16)29-20/h9-11H,6-8H2,1-5H3/t11-,20+/m1/s1.
What are the key properties of (2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfonyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfonyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 457.93 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5'R)-7-chloro-3'-[2-(dimethylamino)ethylsulfonyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 118206847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).