[(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate

C22H23NO6 — CID 71016351

IUPAC[(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate
SMILESCCNC(=O)[C@H]1OC(C)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H23NO6/c1-3-23-20(24)19-18(29-22(26)16-12-8-5-9-13-16)17(14(2)27-19)28-21(25)15-10-6-4-7-11-15/h4-14,17-19H,3H2,1-2H3,(H,23,24)/t14?,17-,18-,19-/m0/s1
InChIKeyCAFZVQFOQZQDTF-CISDCURYSA-N
MW397.43 g/mol
LogP2.36
Rot. Bonds6

About [(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate

[(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate (PubChem CID 71016351) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate
PubChem CID71016351
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate
SMILESCCNC(=O)[C@H]1OC(C)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H23NO6/c1-3-23-20(24)19-18(29-22(26)16-12-8-5-9-13-16)17(14(2)27-19)28-21(25)15-10-6-4-7-11-15/h4-14,17-19H,3H2,1-2H3,(H,23,24)/t14?,17-,18-,19-/m0/s1
InChIKeyCAFZVQFOQZQDTF-CISDCURYSA-N
XLogP2.36
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate?
The IUPAC name of [(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate (CID 71016351) is [(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate is CCNC(=O)[C@H]1OC(C)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate?
The InChIKey is CAFZVQFOQZQDTF-CISDCURYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-3-23-20(24)19-18(29-22(26)16-12-8-5-9-13-16)17(14(2)27-19)28-21(25)15-10-6-4-7-11-15/h4-14,17-19H,3H2,1-2H3,(H,23,24)/t14?,17-,18-,19-/m0/s1.
What are the key properties of [(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate?
[(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate has a molecular weight of 397.43 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 71016351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).