4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran

C40H56O2 — CID 172730477

About 4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran

4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran (PubChem CID 172730477) has the molecular formula C40H56O2 and a molecular weight of 568.89 g/mol. Its IUPAC name is 4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran.

Molecular Properties

• Compound Name: 4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran
• PubChem CID: 172730477
• Molecular Formula: C40H56O2
• Molecular Weight: 568.89 g/mol
• Exact Mass: 568.43
• IUPAC Name: 4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran
• SMILES: CC(C=CC12OC1(C)CCCC2(C)C)=CC=CC(C)=C/C=C/C=C(C)/C=C/C=C(\C)C1C=C2C(C)(C)CCCC2(C)O1
• InChI: InChI=1S/C40H56O2/c1-30(19-13-20-32(3)23-28-40-37(7,8)25-16-27-39(40,10)42-40)17-11-12-18-31(2)21-14-22-33(4)34-29-35-36(5,6)24-15-26-38(35,9)41-34/h11-14,17-23,28-29,34H,15-16,24-27H2,1-10H3/b12-11+,19-13?,21-14+,28-23?,30-17?,31-18+,32-20?,33-22+
• InChIKey: HSOIPJLINDKQOV-IGSIHSMMSA-N
• XLogP: 11.03
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.89
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran?

The IUPAC name of 4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran (CID 172730477) is 4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran.

What is the SMILES notation for 4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran?

The canonical SMILES for 4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran is CC(C=CC12OC1(C)CCCC2(C)C)=CC=CC(C)=C/C=C/C=C(C)/C=C/C=C(\C)C1C=C2C(C)(C)CCCC2(C)O1.

What is the InChIKey of 4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran?

The InChIKey is HSOIPJLINDKQOV-IGSIHSMMSA-N. The full InChI is InChI=1S/C40H56O2/c1-30(19-13-20-32(3)23-28-40-37(7,8)25-16-27-39(40,10)42-40)17-11-12-18-31(2)21-14-22-33(4)34-29-35-36(5,6)24-15-26-38(35,9)41-34/h11-14,17-23,28-29,34H,15-16,24-27H2,1-10H3/b12-11+,19-13?,21-14+,28-23?,30-17?,31-18+,32-20?,33-22+.

What are the key properties of 4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran?

4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran has a molecular weight of 568.89 g/mol, XLogP of 11.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran is sourced from PubChem (CID 172730477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).