2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol

C27H43F3O — CID 167490027

About 2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol

2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol (PubChem CID 167490027) has the molecular formula C27H43F3O and a molecular weight of 440.63 g/mol. Its IUPAC name is 2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol.

Molecular Properties

• Compound Name: 2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol
• PubChem CID: 167490027
• Molecular Formula: C27H43F3O
• Molecular Weight: 440.63 g/mol
• Exact Mass: 440.33
• IUPAC Name: 2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol
• SMILES: CC(CC[C@@H](C)C1CCC2C3CC=C4CCC(O)CCC4(C)C3CCC21C)C(F)(F)F
• InChI: InChI=1S/C27H43F3O/c1-17(5-6-18(2)27(28,29)30)22-11-12-23-21-10-8-19-7-9-20(31)13-15-25(19,3)24(21)14-16-26(22,23)4/h8,17-18,20-24,31H,5-7,9-16H2,1-4H3/t17-,18?,20?,21?,22?,23?,24?,25?,26?/m1/s1
• InChIKey: UJTQXTSKKKGLBC-JAIRWWLLSA-N
• XLogP: 7.93
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.63
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol?

The IUPAC name of 2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol (CID 167490027) is 2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol.

What is the SMILES notation for 2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol?

The canonical SMILES for 2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol is CC(CC[C@@H](C)C1CCC2C3CC=C4CCC(O)CCC4(C)C3CCC21C)C(F)(F)F.

What is the InChIKey of 2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol?

The InChIKey is UJTQXTSKKKGLBC-JAIRWWLLSA-N. The full InChI is InChI=1S/C27H43F3O/c1-17(5-6-18(2)27(28,29)30)22-11-12-23-21-10-8-19-7-9-20(31)13-15-25(19,3)24(21)14-16-26(22,23)4/h8,17-18,20-24,31H,5-7,9-16H2,1-4H3/t17-,18?,20?,21?,22?,23?,24?,25?,26?/m1/s1.

What are the key properties of 2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol?

2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol has a molecular weight of 440.63 g/mol, XLogP of 7.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,16-dimethyl-15-[(2R)-6,6,6-trifluoro-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-ol is sourced from PubChem (CID 167490027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).