ethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate

C37H38F2O7 — CID 134872714

IUPACethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate
SMILESCCOC(=O)C(=O)C(F)(F)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C37H38F2O7/c1-2-43-36(41)34(40)37(38,39)35(46-26-31-21-13-6-14-22-31)33(45-25-30-19-11-5-12-20-30)32(44-24-29-17-9-4-10-18-29)27-42-23-28-15-7-3-8-16-28/h3-22,32-33,35H,2,23-27H2,1H3/t32-,33-,35-/m0/s1
InChIKeyJRNPYCIUMRYCKM-BVPJJHLOSA-N
MW632.70 g/mol
LogP6.73
Rot. Bonds19

About ethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate

ethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate (PubChem CID 134872714) has the molecular formula C37H38F2O7 and a molecular weight of 632.70 g/mol. Its IUPAC name is ethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate.

Molecular Properties

Compound Nameethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate
PubChem CID134872714
Molecular FormulaC37H38F2O7
Molecular Weight632.70 g/mol
Exact Mass632.26
IUPAC Nameethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate
SMILESCCOC(=O)C(=O)C(F)(F)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C37H38F2O7/c1-2-43-36(41)34(40)37(38,39)35(46-26-31-21-13-6-14-22-31)33(45-25-30-19-11-5-12-20-30)32(44-24-29-17-9-4-10-18-29)27-42-23-28-15-7-3-8-16-28/h3-22,32-33,35H,2,23-27H2,1H3/t32-,33-,35-/m0/s1
InChIKeyJRNPYCIUMRYCKM-BVPJJHLOSA-N
XLogP6.73
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate?
The IUPAC name of ethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate (CID 134872714) is ethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate.
What is the SMILES notation for ethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate?
The canonical SMILES for ethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate is CCOC(=O)C(=O)C(F)(F)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of ethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate?
The InChIKey is JRNPYCIUMRYCKM-BVPJJHLOSA-N. The full InChI is InChI=1S/C37H38F2O7/c1-2-43-36(41)34(40)37(38,39)35(46-26-31-21-13-6-14-22-31)33(45-25-30-19-11-5-12-20-30)32(44-24-29-17-9-4-10-18-29)27-42-23-28-15-7-3-8-16-28/h3-22,32-33,35H,2,23-27H2,1H3/t32-,33-,35-/m0/s1.
What are the key properties of ethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate?
ethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate has a molecular weight of 632.70 g/mol, XLogP of 6.73, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate is sourced from PubChem (CID 134872714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).