[(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate

C34H33NO5 — CID 174151409

IUPAC[(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H33NO5/c1-2-29-30(35(23-25-15-7-3-8-16-25)24-26-17-9-4-10-18-26)31(39-32(36)27-19-11-5-12-20-27)34(38-29)40-33(37)28-21-13-6-14-22-28/h3-22,29-31,34H,2,23-24H2,1H3/t29-,30+,31?,34-/m1/s1
InChIKeyZCLXEKFKOKTWHG-PVHOEXIUSA-N
MW535.64 g/mol
LogP6.27
Rot. Bonds10

About [(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate

[(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate (PubChem CID 174151409) has the molecular formula C34H33NO5 and a molecular weight of 535.64 g/mol. Its IUPAC name is [(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate
PubChem CID174151409
Molecular FormulaC34H33NO5
Molecular Weight535.64 g/mol
Exact Mass535.24
IUPAC Name[(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H33NO5/c1-2-29-30(35(23-25-15-7-3-8-16-25)24-26-17-9-4-10-18-26)31(39-32(36)27-19-11-5-12-20-27)34(38-29)40-33(37)28-21-13-6-14-22-28/h3-22,29-31,34H,2,23-24H2,1H3/t29-,30+,31?,34-/m1/s1
InChIKeyZCLXEKFKOKTWHG-PVHOEXIUSA-N
XLogP6.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate
CID 174151369
[(2S,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 58741926
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(2R,3R,4S,5R)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 170213383
[(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate
CID 88548426
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate (CID 174151409) is [(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate is CC[C@H]1O[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate?
The InChIKey is ZCLXEKFKOKTWHG-PVHOEXIUSA-N. The full InChI is InChI=1S/C34H33NO5/c1-2-29-30(35(23-25-15-7-3-8-16-25)24-26-17-9-4-10-18-26)31(39-32(36)27-19-11-5-12-20-27)34(38-29)40-33(37)28-21-13-6-14-22-28/h3-22,29-31,34H,2,23-24H2,1H3/t29-,30+,31?,34-/m1/s1.
What are the key properties of [(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate?
[(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate has a molecular weight of 535.64 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate is sourced from PubChem (CID 174151409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).