(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

C36H55F3O7 — CID 59000309

About (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59000309) has the molecular formula C36H55F3O7 and a molecular weight of 656.82 g/mol. Its IUPAC name is (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 59000309
• Molecular Formula: C36H55F3O7
• Molecular Weight: 656.82 g/mol
• Exact Mass: 656.39
• IUPAC Name: (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C2CC(CC2C(=O)OCCO)C1C1C2CC(CC2C(C)(C)O)C1[C@H]1C(C)C2CC(C(=O)OCCCC(C)(O)C(F)(F)F)C1C2
• InChI: InChI=1S/C36H55F3O7/c1-17-19-11-23(25(12-19)33(42)45-9-6-7-35(5,44)36(37,38)39)29(17)30-21-15-26(27(16-21)34(3,4)43)31(30)28-18(2)22-13-20(28)14-24(22)32(41)46-10-8-40/h17-31,40,43-44H,6-16H2,1-5H3/t17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29-,30?,31?,35?/m0/s1
• InChIKey: JFQGHQCXGMZBCQ-PAONYMKUSA-N
• XLogP: 5.63
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.82
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 59000309) is (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(CC2C(=O)OCCO)C1C1C2CC(CC2C(C)(C)O)C1[C@H]1C(C)C2CC(C(=O)OCCCC(C)(O)C(F)(F)F)C1C2.

What is the InChIKey of (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is JFQGHQCXGMZBCQ-PAONYMKUSA-N. The full InChI is InChI=1S/C36H55F3O7/c1-17-19-11-23(25(12-19)33(42)45-9-6-7-35(5,44)36(37,38)39)29(17)30-21-15-26(27(16-21)34(3,4)43)31(30)28-18(2)22-13-20(28)14-24(22)32(41)46-10-8-40/h17-31,40,43-44H,6-16H2,1-5H3/t17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29-,30?,31?,35?/m0/s1.

What are the key properties of (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 656.82 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59000309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).