[(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C33H53F3O5 — CID 101226327

IUPAC[(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCC[C@]1(O)C[C@@H](O)C[C@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)C1
InChIInChI=1S/C33H53F3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-31(39)25-28(37)24-29(26-31)41-30(38)32(40-2,33(34,35)36)27-21-18-17-19-22-27/h17-19,21-22,28-29,37,39H,3-16,20,23-26H2,1-2H3/t28-,29-,31-,32-/m0/s1
InChIKeyZZCGTLAQJKYJLW-ATVIEFTBSA-N
MW586.78 g/mol
LogP8.54
Rot. Bonds20

About [(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 101226327) has the molecular formula C33H53F3O5 and a molecular weight of 586.78 g/mol. Its IUPAC name is [(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID101226327
Molecular FormulaC33H53F3O5
Molecular Weight586.78 g/mol
Exact Mass586.38
IUPAC Name[(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCC[C@]1(O)C[C@@H](O)C[C@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)C1
InChIInChI=1S/C33H53F3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-31(39)25-28(37)24-29(26-31)41-30(38)32(40-2,33(34,35)36)27-21-18-17-19-22-27/h17-19,21-22,28-29,37,39H,3-16,20,23-26H2,1-2H3/t28-,29-,31-,32-/m0/s1
InChIKeyZZCGTLAQJKYJLW-ATVIEFTBSA-N
XLogP8.54
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 101226327) is [(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCCCCCCCCCCCCCC[C@]1(O)C[C@@H](O)C[C@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)C1.
What is the InChIKey of [(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is ZZCGTLAQJKYJLW-ATVIEFTBSA-N. The full InChI is InChI=1S/C33H53F3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-31(39)25-28(37)24-29(26-31)41-30(38)32(40-2,33(34,35)36)27-21-18-17-19-22-27/h17-19,21-22,28-29,37,39H,3-16,20,23-26H2,1-2H3/t28-,29-,31-,32-/m0/s1.
What are the key properties of [(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 586.78 g/mol, XLogP of 8.54, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 101226327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).