(2S,5'R)-7-chloro-3'-[4-(furan-2-yl)butan-2-ylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C24H26ClNO6 — CID 127254031

About (2S,5'R)-7-chloro-3'-[4-(furan-2-yl)butan-2-ylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-3'-[4-(furan-2-yl)butan-2-ylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 127254031) has the molecular formula C24H26ClNO6 and a molecular weight of 459.93 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-3'-[4-(furan-2-yl)butan-2-ylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: (2S,5'R)-7-chloro-3'-[4-(furan-2-yl)butan-2-ylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 127254031
• Molecular Formula: C24H26ClNO6
• Molecular Weight: 459.93 g/mol
• Exact Mass: 459.14
• IUPAC Name: (2S,5'R)-7-chloro-3'-[4-(furan-2-yl)butan-2-ylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC(C)CCc3ccco3)C[C@H]1C)C2=O
• InChI: InChI=1S/C24H26ClNO6/c1-13-10-15(26-14(2)7-8-16-6-5-9-31-16)11-19(27)24(13)23(28)20-17(29-3)12-18(30-4)21(25)22(20)32-24/h5-6,9,11-14,26H,7-8,10H2,1-4H3/t13-,14?,24+/m1/s1
• InChIKey: FYYPFVWDFAEMRT-VAQSOKGQSA-N
• XLogP: 4.37
• TPSA: 87.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.93
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-3'-[4-(furan-2-yl)butan-2-ylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of (2S,5'R)-7-chloro-3'-[4-(furan-2-yl)butan-2-ylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 127254031) is (2S,5'R)-7-chloro-3'-[4-(furan-2-yl)butan-2-ylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

What is the SMILES notation for (2S,5'R)-7-chloro-3'-[4-(furan-2-yl)butan-2-ylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The canonical SMILES for (2S,5'R)-7-chloro-3'-[4-(furan-2-yl)butan-2-ylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC(C)CCc3ccco3)C[C@H]1C)C2=O.

What is the InChIKey of (2S,5'R)-7-chloro-3'-[4-(furan-2-yl)butan-2-ylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The InChIKey is FYYPFVWDFAEMRT-VAQSOKGQSA-N. The full InChI is InChI=1S/C24H26ClNO6/c1-13-10-15(26-14(2)7-8-16-6-5-9-31-16)11-19(27)24(13)23(28)20-17(29-3)12-18(30-4)21(25)22(20)32-24/h5-6,9,11-14,26H,7-8,10H2,1-4H3/t13-,14?,24+/m1/s1.

What are the key properties of (2S,5'R)-7-chloro-3'-[4-(furan-2-yl)butan-2-ylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

(2S,5'R)-7-chloro-3'-[4-(furan-2-yl)butan-2-ylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 459.93 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'R)-7-chloro-3'-[4-(furan-2-yl)butan-2-ylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 127254031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).