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

C22H20ClNO6 — CID 56950706

IUPAC(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2cccnc2)=CC(=O)C[C@H]1C
InChIInChI=1S/C22H20ClNO6/c1-12-7-14(25)8-17(29-11-13-5-4-6-24-10-13)22(12)21(26)18-15(27-2)9-16(28-3)19(23)20(18)30-22/h4-6,8-10,12H,7,11H2,1-3H3/t12-,22+/m1/s1
InChIKeyOBRHNQSKNXIQNT-IPQOISQHSA-N
MW429.86 g/mol
LogP3.78
Rot. Bonds5

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

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 56950706) has the molecular formula C22H20ClNO6 and a molecular weight of 429.86 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID56950706
Molecular FormulaC22H20ClNO6
Molecular Weight429.86 g/mol
Exact Mass429.10
IUPAC Name(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2cccnc2)=CC(=O)C[C@H]1C
InChIInChI=1S/C22H20ClNO6/c1-12-7-14(25)8-17(29-11-13-5-4-6-24-10-13)22(12)21(26)18-15(27-2)9-16(28-3)19(23)20(18)30-22/h4-6,8-10,12H,7,11H2,1-3H3/t12-,22+/m1/s1
InChIKeyOBRHNQSKNXIQNT-IPQOISQHSA-N
XLogP3.78
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[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 (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 56950706) is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2cccnc2)=CC(=O)C[C@H]1C.
What is the InChIKey of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is OBRHNQSKNXIQNT-IPQOISQHSA-N. The full InChI is InChI=1S/C22H20ClNO6/c1-12-7-14(25)8-17(29-11-13-5-4-6-24-10-13)22(12)21(26)18-15(27-2)9-16(28-3)19(23)20(18)30-22/h4-6,8-10,12H,7,11H2,1-3H3/t12-,22+/m1/s1.
What are the key properties of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 429.86 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 (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 56950706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).