methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate

C27H34O5 — CID 163031015

About methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate

methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate (PubChem CID 163031015) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate
• PubChem CID: 163031015
• Molecular Formula: C27H34O5
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.24
• IUPAC Name: methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate
• SMILES: COC(=O)CC1C(C)(C)C(=O)C=C2OC3(C)C4=CCC(c5ccoc5)C4(C)CCC3C21C
• InChI: InChI=1S/C27H34O5/c1-24(2)20(13-23(29)30-6)26(4)19-9-11-25(3)17(16-10-12-31-15-16)7-8-18(25)27(19,5)32-22(26)14-21(24)28/h8,10,12,14-15,17,19-20H,7,9,11,13H2,1-6H3
• InChIKey: NTPCLJXNFWPTEV-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate?

The IUPAC name of methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate (CID 163031015) is methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate.

What is the SMILES notation for methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate?

The canonical SMILES for methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate is COC(=O)CC1C(C)(C)C(=O)C=C2OC3(C)C4=CCC(c5ccoc5)C4(C)CCC3C21C.

What is the InChIKey of methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate?

The InChIKey is NTPCLJXNFWPTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O5/c1-24(2)20(13-23(29)30-6)26(4)19-9-11-25(3)17(16-10-12-31-15-16)7-8-18(25)27(19,5)32-22(26)14-21(24)28/h8,10,12,14-15,17,19-20H,7,9,11,13H2,1-6H3.

What are the key properties of methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate?

methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate has a molecular weight of 438.56 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate is sourced from PubChem (CID 163031015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).