[(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

C36H50O9 — CID 90429066

IUPAC[(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
SMILESCCC1O[C@H](OCC2O[C@@H](OCCCC(=O)OC)C(OCc3ccccc3)[C@@H](C)[C@@H]2C)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C36H50O9/c1-7-29-23(2)26(5)33(45-34(38)28-17-12-9-13-18-28)36(43-29)42-22-30-24(3)25(4)32(41-21-27-15-10-8-11-16-27)35(44-30)40-20-14-19-31(37)39-6/h8-13,15-18,23-26,29-30,32-33,35-36H,7,14,19-22H2,1-6H3/t23-,24-,25-,26-,29?,30?,32?,33?,35+,36-/m0/s1
InChIKeyVLUBPGJUFFCFIM-OMHITGJMSA-N
MW626.79 g/mol
LogP6.19
Rot. Bonds14

About [(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

[(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 (PubChem CID 90429066) has the molecular formula C36H50O9 and a molecular weight of 626.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90429066
Molecular FormulaC36H50O9
Molecular Weight626.79 g/mol
Exact Mass626.35
IUPAC Name[(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
SMILESCCC1O[C@H](OCC2O[C@@H](OCCCC(=O)OC)C(OCc3ccccc3)[C@@H](C)[C@@H]2C)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C36H50O9/c1-7-29-23(2)26(5)33(45-34(38)28-17-12-9-13-18-28)36(43-29)42-22-30-24(3)25(4)32(41-21-27-15-10-8-11-16-27)35(44-30)40-20-14-19-31(37)39-6/h8-13,15-18,23-26,29-30,32-33,35-36H,7,14,19-22H2,1-6H3/t23-,24-,25-,26-,29?,30?,32?,33?,35+,36-/m0/s1
InChIKeyVLUBPGJUFFCFIM-OMHITGJMSA-N
XLogP6.19
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate
CID 174135255
[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate
CID 160919622
[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate
CID 67949169
[(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
[(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
[2-[(4-benzoyloxy-5-pent-4-enoxy-3-phenylmethoxyoxolan-2-yl)methoxy]-5-ethyl-4-phenylmethoxyoxolan-3-yl] benzoate
CID 59345765
[(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 10964127
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(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
[(2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3R,4S,6R)-4-[(2R,5S,6S)-3-[(2R,5S,6S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,6-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 149022100
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 101372159
methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
CID 101024553

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC1O[C@H](OCC2O[C@@H](OCCCC(=O)OC)C(OCc3ccccc3)[C@@H](C)[C@@H]2C)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is VLUBPGJUFFCFIM-OMHITGJMSA-N. The full InChI is InChI=1S/C36H50O9/c1-7-29-23(2)26(5)33(45-34(38)28-17-12-9-13-18-28)36(43-29)42-22-30-24(3)25(4)32(41-21-27-15-10-8-11-16-27)35(44-30)40-20-14-19-31(37)39-6/h8-13,15-18,23-26,29-30,32-33,35-36H,7,14,19-22H2,1-6H3/t23-,24-,25-,26-,29?,30?,32?,33?,35+,36-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 626.79 g/mol, XLogP of 6.19, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90429066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).