[(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C38H30F6O6 — CID 23258223

IUPAC[(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1CCc2cc3c(ccc4ccccc43)cc2[C@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C38H30F6O6/c1-47-35(37(39,40)41,26-12-5-3-6-13-26)33(45)49-31-20-19-25-21-29-24(18-17-23-11-9-10-16-28(23)29)22-30(25)32(31)50-34(46)36(48-2,38(42,43)44)27-14-7-4-8-15-27/h3-18,21-22,31-32H,19-20H2,1-2H3/t31-,32+,35-,36-/m0/s1
InChIKeyDOTGXDPTADVBAU-KDDXCEFCSA-N
MW696.64 g/mol
LogP8.64
Rot. Bonds8

About [(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23258223) has the molecular formula C38H30F6O6 and a molecular weight of 696.64 g/mol. Its IUPAC name is [(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID23258223
Molecular FormulaC38H30F6O6
Molecular Weight696.64 g/mol
Exact Mass696.19
IUPAC Name[(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1CCc2cc3c(ccc4ccccc43)cc2[C@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C38H30F6O6/c1-47-35(37(39,40)41,26-12-5-3-6-13-26)33(45)49-31-20-19-25-21-29-24(18-17-23-11-9-10-16-28(23)29)22-30(25)32(31)50-34(46)36(48-2,38(42,43)44)27-14-7-4-8-15-27/h3-18,21-22,31-32H,19-20H2,1-2H3/t31-,32+,35-,36-/m0/s1
InChIKeyDOTGXDPTADVBAU-KDDXCEFCSA-N
XLogP8.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.64
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23258223) is [(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@H]1CCc2cc3c(ccc4ccccc43)cc2[C@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is DOTGXDPTADVBAU-KDDXCEFCSA-N. The full InChI is InChI=1S/C38H30F6O6/c1-47-35(37(39,40)41,26-12-5-3-6-13-26)33(45)49-31-20-19-25-21-29-24(18-17-23-11-9-10-16-28(23)29)22-30(25)32(31)50-34(46)36(48-2,38(42,43)44)27-14-7-4-8-15-27/h3-18,21-22,31-32H,19-20H2,1-2H3/t31-,32+,35-,36-/m0/s1.
What are the key properties of [(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 696.64 g/mol, XLogP of 8.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23258223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).