[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate

C40H47NO6 — CID 16758390

IUPAC[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate
SMILESC/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C
InChIInChI=1S/C40H47NO6/c1-29(2)40(44-27-34-14-10-7-11-15-34)31(4)26-45-41-32(5)18-25-39(42)43-28-38-37(46-35-20-16-30(3)17-21-35)24-23-36(47-38)22-19-33-12-8-6-9-13-33/h6-17,20-21,23-24,29,31,36-38,40H,18,25-28H2,1-5H3/b41-32-/t31-,36-,37+,38+,40-/m1/s1
InChIKeyFWXQUHUHUSJCBT-DKEPJQAKSA-N
MW637.82 g/mol
LogP7.71
Rot. Bonds15

About [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate

[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate (PubChem CID 16758390) has the molecular formula C40H47NO6 and a molecular weight of 637.82 g/mol. Its IUPAC name is [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate.

Molecular Properties

Compound Name[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate
PubChem CID16758390
Molecular FormulaC40H47NO6
Molecular Weight637.82 g/mol
Exact Mass637.34
IUPAC Name[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate
SMILESC/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C
InChIInChI=1S/C40H47NO6/c1-29(2)40(44-27-34-14-10-7-11-15-34)31(4)26-45-41-32(5)18-25-39(42)43-28-38-37(46-35-20-16-30(3)17-21-35)24-23-36(47-38)22-19-33-12-8-6-9-13-33/h6-17,20-21,23-24,29,31,36-38,40H,18,25-28H2,1-5H3/b41-32-/t31-,36-,37+,38+,40-/m1/s1
InChIKeyFWXQUHUHUSJCBT-DKEPJQAKSA-N
XLogP7.71
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.82
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate with MolForge

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Related Compounds

[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-methoxyiminopentanoate
CID 16758378
[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4E)-4-[2-[(2S,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]pentanoate
CID 16758381
[(2R,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl 4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyiminopentanoate
CID 6636784
[(2S,3S,6S)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[[(2S,3S,6S)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methoxyimino]pentanoate
CID 16758365
[3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758948
[(2R,3S,6S)-3-acetyloxy-6-(4-phenylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636320
[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
CID 10853279
[(2R,3R,6S)-3-acetyloxy-6-[2-(2-fluorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73441059
2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid
CID 90355041
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
[(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134864349
[3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate
CID 73324463

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate?
The IUPAC name of [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate (CID 16758390) is [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate.
What is the SMILES notation for [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate?
The canonical SMILES for [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate is C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C.
What is the InChIKey of [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate?
The InChIKey is FWXQUHUHUSJCBT-DKEPJQAKSA-N. The full InChI is InChI=1S/C40H47NO6/c1-29(2)40(44-27-34-14-10-7-11-15-34)31(4)26-45-41-32(5)18-25-39(42)43-28-38-37(46-35-20-16-30(3)17-21-35)24-23-36(47-38)22-19-33-12-8-6-9-13-33/h6-17,20-21,23-24,29,31,36-38,40H,18,25-28H2,1-5H3/b41-32-/t31-,36-,37+,38+,40-/m1/s1.
What are the key properties of [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate?
[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate has a molecular weight of 637.82 g/mol, XLogP of 7.71, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate is sourced from PubChem (CID 16758390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).