4,4,7a-trimethyl-2-[6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-3a,5,6,7-tetrahydro-1-benzofuran

C40H56O — CID 163067577

About 4,4,7a-trimethyl-2-[6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-3a,5,6,7-tetrahydro-1-benzofuran

4,4,7a-trimethyl-2-[6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-3a,5,6,7-tetrahydro-1-benzofuran (PubChem CID 163067577) has the molecular formula C40H56O and a molecular weight of 552.89 g/mol. Its IUPAC name is 4,4,7a-trimethyl-2-[6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-3a,5,6,7-tetrahydro-1-benzofuran.

Molecular Properties

• Compound Name: 4,4,7a-trimethyl-2-[6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-3a,5,6,7-tetrahydro-1-benzofuran
• PubChem CID: 163067577
• Molecular Formula: C40H56O
• Molecular Weight: 552.89 g/mol
• Exact Mass: 552.43
• IUPAC Name: 4,4,7a-trimethyl-2-[6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-3a,5,6,7-tetrahydro-1-benzofuran
• SMILES: CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C1=CC2C(C)(C)CCCC2(C)O1
• InChI: InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,37H,15-16,23,26-28H2,1-10H3
• InChIKey: FSLLIPKSVXRYJI-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.89
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,7a-trimethyl-2-[6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-3a,5,6,7-tetrahydro-1-benzofuran?

The IUPAC name of 4,4,7a-trimethyl-2-[6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-3a,5,6,7-tetrahydro-1-benzofuran (CID 163067577) is 4,4,7a-trimethyl-2-[6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-3a,5,6,7-tetrahydro-1-benzofuran.

What is the SMILES notation for 4,4,7a-trimethyl-2-[6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-3a,5,6,7-tetrahydro-1-benzofuran?

The canonical SMILES for 4,4,7a-trimethyl-2-[6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-3a,5,6,7-tetrahydro-1-benzofuran is CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C1=CC2C(C)(C)CCCC2(C)O1.

What is the InChIKey of 4,4,7a-trimethyl-2-[6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-3a,5,6,7-tetrahydro-1-benzofuran?

The InChIKey is FSLLIPKSVXRYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,37H,15-16,23,26-28H2,1-10H3.

What are the key properties of 4,4,7a-trimethyl-2-[6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-3a,5,6,7-tetrahydro-1-benzofuran?

4,4,7a-trimethyl-2-[6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-3a,5,6,7-tetrahydro-1-benzofuran has a molecular weight of 552.89 g/mol, XLogP of 12.02, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,7a-trimethyl-2-[6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-3a,5,6,7-tetrahydro-1-benzofuran is sourced from PubChem (CID 163067577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).