[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate

C28H36O6 — CID 160919622

IUPAC[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate
SMILESCCC1O[C@H](OCCCCC(=O)OCc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C28H36O6/c1-4-24-20(2)21(3)26(34-27(30)23-15-9-6-10-16-23)28(33-24)31-18-12-11-17-25(29)32-19-22-13-7-5-8-14-22/h5-10,13-16,20-21,24,26,28H,4,11-12,17-19H2,1-3H3/t20-,21-,24?,26?,28-/m0/s1
InChIKeyGOFCNDQOLIKZPZ-YAZUOJKMSA-N
MW468.59 g/mol
LogP5.55
Rot. Bonds11

About [(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate

[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate (PubChem CID 160919622) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is [(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate
PubChem CID160919622
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate
SMILESCCC1O[C@H](OCCCCC(=O)OCc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C28H36O6/c1-4-24-20(2)21(3)26(34-27(30)23-15-9-6-10-16-23)28(33-24)31-18-12-11-17-25(29)32-19-22-13-7-5-8-14-22/h5-10,13-16,20-21,24,26,28H,4,11-12,17-19H2,1-3H3/t20-,21-,24?,26?,28-/m0/s1
InChIKeyGOFCNDQOLIKZPZ-YAZUOJKMSA-N
XLogP5.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 90429066
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate
CID 174135255
[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate
CID 67949169
[(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate
CID 122579205
benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate
CID 174343827
[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 88878992
[(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 25133572
[(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 25132889
[2-[(4-benzoyloxy-5-pent-4-enoxy-3-phenylmethoxyoxolan-2-yl)methoxy]-5-ethyl-4-phenylmethoxyoxolan-3-yl] benzoate
CID 59345765
[(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate
CID 162216647
[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate
CID 126705406

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate?
The IUPAC name of [(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate (CID 160919622) is [(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate is CCC1O[C@H](OCCCCC(=O)OCc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate?
The InChIKey is GOFCNDQOLIKZPZ-YAZUOJKMSA-N. The full InChI is InChI=1S/C28H36O6/c1-4-24-20(2)21(3)26(34-27(30)23-15-9-6-10-16-23)28(33-24)31-18-12-11-17-25(29)32-19-22-13-7-5-8-14-22/h5-10,13-16,20-21,24,26,28H,4,11-12,17-19H2,1-3H3/t20-,21-,24?,26?,28-/m0/s1.
What are the key properties of [(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate?
[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate has a molecular weight of 468.59 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate is sourced from PubChem (CID 160919622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).