(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C33H44F2 — CID 20808948

About (2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20808948) has the molecular formula C33H44F2 and a molecular weight of 478.71 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: (2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 20808948
• Molecular Formula: C33H44F2
• Molecular Weight: 478.71 g/mol
• Exact Mass: 478.34
• IUPAC Name: (2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCc1ccc(-c2c(F)cc([C@@H]3CC[C@@H]4CC(CCCCCCC)CC[C@@H]4C3)cc2F)cc1
• InChI: InChI=1S/C33H44F2/c1-3-5-7-8-9-11-25-14-17-28-21-29(19-18-27(28)20-25)30-22-31(34)33(32(35)23-30)26-15-12-24(13-16-26)10-6-4-2/h4,12-13,15-16,22-23,25,27-29H,2-3,5-11,14,17-21H2,1H3/t25?,27-,28-,29-/m1/s1
• InChIKey: CMGMQNGSKFOPKN-VZXWBTEVSA-N
• XLogP: 10.41
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.71
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 (2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of (2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20808948) is (2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for (2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for (2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCc1ccc(-c2c(F)cc([C@@H]3CC[C@@H]4CC(CCCCCCC)CC[C@@H]4C3)cc2F)cc1.

What is the InChIKey of (2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is CMGMQNGSKFOPKN-VZXWBTEVSA-N. The full InChI is InChI=1S/C33H44F2/c1-3-5-7-8-9-11-25-14-17-28-21-29(19-18-27(28)20-25)30-22-31(34)33(32(35)23-30)26-15-12-24(13-16-26)10-6-4-2/h4,12-13,15-16,22-23,25,27-29H,2-3,5-11,14,17-21H2,1H3/t25?,27-,28-,29-/m1/s1.

What are the key properties of (2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 478.71 g/mol, XLogP of 10.41, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20808948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).