(1R,4R,5S,6R)-4,5,6-tributoxy-3-(butoxymethyl)-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohex-2-en-1-ol

C41H57FO5S — CID 71079947

About (1R,4R,5S,6R)-4,5,6-tributoxy-3-(butoxymethyl)-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohex-2-en-1-ol

(1R,4R,5S,6R)-4,5,6-tributoxy-3-(butoxymethyl)-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohex-2-en-1-ol (PubChem CID 71079947) has the molecular formula C41H57FO5S and a molecular weight of 680.97 g/mol. Its IUPAC name is (1R,4R,5S,6R)-4,5,6-tributoxy-3-(butoxymethyl)-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohex-2-en-1-ol.

Molecular Properties

• Compound Name: (1R,4R,5S,6R)-4,5,6-tributoxy-3-(butoxymethyl)-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohex-2-en-1-ol
• PubChem CID: 71079947
• Molecular Formula: C41H57FO5S
• Molecular Weight: 680.97 g/mol
• Exact Mass: 680.39
• IUPAC Name: (1R,4R,5S,6R)-4,5,6-tributoxy-3-(butoxymethyl)-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohex-2-en-1-ol
• SMILES: CCCCOCC1=C[C@@](O)(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](OCCCC)C(OCCCC)[C@@H]1OCCCC
• InChI: InChI=1S/C41H57FO5S/c1-6-10-22-44-29-33-28-41(43,40(47-25-13-9-4)39(46-24-12-8-3)38(33)45-23-11-7-2)34-17-14-30(5)32(26-34)27-36-20-21-37(48-36)31-15-18-35(42)19-16-31/h14-21,26,28,38-40,43H,6-13,22-25,27,29H2,1-5H3/t38-,39?,40-,41-/m1/s1
• InChIKey: CYRRLQVMHLIQEU-HMAOKPEWSA-N
• XLogP: 9.95
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.97
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,6R)-4,5,6-tributoxy-3-(butoxymethyl)-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohex-2-en-1-ol?

The IUPAC name of (1R,4R,5S,6R)-4,5,6-tributoxy-3-(butoxymethyl)-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohex-2-en-1-ol (CID 71079947) is (1R,4R,5S,6R)-4,5,6-tributoxy-3-(butoxymethyl)-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohex-2-en-1-ol.

What is the SMILES notation for (1R,4R,5S,6R)-4,5,6-tributoxy-3-(butoxymethyl)-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohex-2-en-1-ol?

The canonical SMILES for (1R,4R,5S,6R)-4,5,6-tributoxy-3-(butoxymethyl)-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohex-2-en-1-ol is CCCCOCC1=C[C@@](O)(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](OCCCC)C(OCCCC)[C@@H]1OCCCC.

What is the InChIKey of (1R,4R,5S,6R)-4,5,6-tributoxy-3-(butoxymethyl)-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohex-2-en-1-ol?

The InChIKey is CYRRLQVMHLIQEU-HMAOKPEWSA-N. The full InChI is InChI=1S/C41H57FO5S/c1-6-10-22-44-29-33-28-41(43,40(47-25-13-9-4)39(46-24-12-8-3)38(33)45-23-11-7-2)34-17-14-30(5)32(26-34)27-36-20-21-37(48-36)31-15-18-35(42)19-16-31/h14-21,26,28,38-40,43H,6-13,22-25,27,29H2,1-5H3/t38-,39?,40-,41-/m1/s1.

What are the key properties of (1R,4R,5S,6R)-4,5,6-tributoxy-3-(butoxymethyl)-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohex-2-en-1-ol?

(1R,4R,5S,6R)-4,5,6-tributoxy-3-(butoxymethyl)-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohex-2-en-1-ol has a molecular weight of 680.97 g/mol, XLogP of 9.95, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5S,6R)-4,5,6-tributoxy-3-(butoxymethyl)-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 71079947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).