(E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol

C29H46O3S — CID 10928860

About (E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol

(E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol (PubChem CID 10928860) has the molecular formula C29H46O3S and a molecular weight of 474.75 g/mol. Its IUPAC name is (E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol.

Molecular Properties

• Compound Name: (E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
• PubChem CID: 10928860
• Molecular Formula: C29H46O3S
• Molecular Weight: 474.75 g/mol
• Exact Mass: 474.32
• IUPAC Name: (E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
• SMILES: CC(C)=CCC/C(C)=C/CC1C=C(C)C(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S1(=O)=O
• InChI: InChI=1S/C29H46O3S/c1-20(2)11-9-12-21(3)14-16-25-19-24(6)28(33(25,31)32)27(30)23(5)15-17-26-22(4)13-10-18-29(26,7)8/h11,14-15,19,25,27-28,30H,9-10,12-13,16-18H2,1-8H3/b21-14+,23-15+
• InChIKey: JRYJGLNOUWSUEA-UJOYTAFJSA-N
• XLogP: 7.41
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.75
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol?

The IUPAC name of (E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol (CID 10928860) is (E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol.

What is the SMILES notation for (E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol?

The canonical SMILES for (E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol is CC(C)=CCC/C(C)=C/CC1C=C(C)C(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S1(=O)=O.

What is the InChIKey of (E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol?

The InChIKey is JRYJGLNOUWSUEA-UJOYTAFJSA-N. The full InChI is InChI=1S/C29H46O3S/c1-20(2)11-9-12-21(3)14-16-25-19-24(6)28(33(25,31)32)27(30)23(5)15-17-26-22(4)13-10-18-29(26,7)8/h11,14-15,19,25,27-28,30H,9-10,12-13,16-18H2,1-8H3/b21-14+,23-15+.

What are the key properties of (E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol?

(E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol has a molecular weight of 474.75 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol is sourced from PubChem (CID 10928860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).