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

C27H29ClO7 — CID 46844083

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

(2S,5'R)-3'-[(4-butoxyphenyl)methoxy]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 46844083) has the molecular formula C27H29ClO7 and a molecular weight of 500.98 g/mol. Its IUPAC name is (2S,5'R)-3'-[(4-butoxyphenyl)methoxy]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: (2S,5'R)-3'-[(4-butoxyphenyl)methoxy]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 46844083
• Molecular Formula: C27H29ClO7
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.16
• IUPAC Name: (2S,5'R)-3'-[(4-butoxyphenyl)methoxy]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• SMILES: CCCCOc1ccc(COC2=CC(=O)C[C@@H](C)[C@]23Oc2c(Cl)c(OC)cc(OC)c2C3=O)cc1
• InChI: InChI=1S/C27H29ClO7/c1-5-6-11-33-19-9-7-17(8-10-19)15-34-22-13-18(29)12-16(2)27(22)26(30)23-20(31-3)14-21(32-4)24(28)25(23)35-27/h7-10,13-14,16H,5-6,11-12,15H2,1-4H3/t16-,27+/m1/s1
• InChIKey: LJOJCLKSNAUYOE-JWIGPWBQSA-N
• XLogP: 5.56
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,5'R)-3'-[(4-butoxyphenyl)methoxy]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 46844083) is (2S,5'R)-3'-[(4-butoxyphenyl)methoxy]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

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

The canonical SMILES for (2S,5'R)-3'-[(4-butoxyphenyl)methoxy]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is CCCCOc1ccc(COC2=CC(=O)C[C@@H](C)[C@]23Oc2c(Cl)c(OC)cc(OC)c2C3=O)cc1.

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

The InChIKey is LJOJCLKSNAUYOE-JWIGPWBQSA-N. The full InChI is InChI=1S/C27H29ClO7/c1-5-6-11-33-19-9-7-17(8-10-19)15-34-22-13-18(29)12-16(2)27(22)26(30)23-20(31-3)14-21(32-4)24(28)25(23)35-27/h7-10,13-14,16H,5-6,11-12,15H2,1-4H3/t16-,27+/m1/s1.

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

(2S,5'R)-3'-[(4-butoxyphenyl)methoxy]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 500.98 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'R)-3'-[(4-butoxyphenyl)methoxy]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 46844083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).