[(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C29H29F3O6 — CID 71546477

IUPAC[(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1C[C@H](CCc2ccc(O)cc2)O[C@H](c2ccc(O)cc2)C1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C29H29F3O6/c1-36-28(29(30,31)32,21-5-3-2-4-6-21)27(35)38-25-17-24(16-9-19-7-12-22(33)13-8-19)37-26(18-25)20-10-14-23(34)15-11-20/h2-8,10-15,24-26,33-34H,9,16-18H2,1H3/t24-,25-,26-,28-/m0/s1
InChIKeyRZIKHPLCRGKUKG-OBXRUURASA-N
MW530.54 g/mol
LogP5.97
Rot. Bonds8

About [(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 71546477) has the molecular formula C29H29F3O6 and a molecular weight of 530.54 g/mol. Its IUPAC name is [(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID71546477
Molecular FormulaC29H29F3O6
Molecular Weight530.54 g/mol
Exact Mass530.19
IUPAC Name[(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1C[C@H](CCc2ccc(O)cc2)O[C@H](c2ccc(O)cc2)C1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C29H29F3O6/c1-36-28(29(30,31)32,21-5-3-2-4-6-21)27(35)38-25-17-24(16-9-19-7-12-22(33)13-8-19)37-26(18-25)20-10-14-23(34)15-11-20/h2-8,10-15,24-26,33-34H,9,16-18H2,1H3/t24-,25-,26-,28-/m0/s1
InChIKeyRZIKHPLCRGKUKG-OBXRUURASA-N
XLogP5.97
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 71546477) is [(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@H]1C[C@H](CCc2ccc(O)cc2)O[C@H](c2ccc(O)cc2)C1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is RZIKHPLCRGKUKG-OBXRUURASA-N. The full InChI is InChI=1S/C29H29F3O6/c1-36-28(29(30,31)32,21-5-3-2-4-6-21)27(35)38-25-17-24(16-9-19-7-12-22(33)13-8-19)37-26(18-25)20-10-14-23(34)15-11-20/h2-8,10-15,24-26,33-34H,9,16-18H2,1H3/t24-,25-,26-,28-/m0/s1.
What are the key properties of [(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 530.54 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 71546477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).