[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-methoxyiminopentanoate

C27H29NO5 — CID 16758378

IUPAC[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-methoxyiminopentanoate
SMILESCO/N=C(/C)CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1
InChIInChI=1S/C27H29NO5/c1-20-9-13-23(14-10-20)32-25-17-16-24(15-12-22-7-5-4-6-8-22)33-26(25)19-31-27(29)18-11-21(2)28-30-3/h4-10,13-14,16-17,24-26H,11,18-19H2,1-3H3/b28-21-/t24-,25+,26+/m1/s1
InChIKeyNJTHHKQVCFDLLW-SNEQDZQASA-N
MW447.53 g/mol
LogP4.46
Rot. Bonds8

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

[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-methoxyiminopentanoate (PubChem CID 16758378) has the molecular formula C27H29NO5 and a molecular weight of 447.53 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-methoxyiminopentanoate.

Molecular Properties

Compound Name[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-methoxyiminopentanoate
PubChem CID16758378
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-methoxyiminopentanoate
SMILESCO/N=C(/C)CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1
InChIInChI=1S/C27H29NO5/c1-20-9-13-23(14-10-20)32-25-17-16-24(15-12-22-7-5-4-6-8-22)33-26(25)19-31-27(29)18-11-21(2)28-30-3/h4-10,13-14,16-17,24-26H,11,18-19H2,1-3H3/b28-21-/t24-,25+,26+/m1/s1
InChIKeyNJTHHKQVCFDLLW-SNEQDZQASA-N
XLogP4.46
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[(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-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminopentanoate
CID 16758390
[(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-[2-(3-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73441036
[(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
methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate
CID 16758844
[(2R,3S,6S)-3-acetyloxy-6-(4-phenylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636320
[(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate
CID 102245159
[(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134864349

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-methoxyiminopentanoate?
The IUPAC name of [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-methoxyiminopentanoate (CID 16758378) is [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-methoxyiminopentanoate.
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-methoxyiminopentanoate?
The canonical SMILES for [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-methoxyiminopentanoate is CO/N=C(/C)CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1.
What is the InChIKey of [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-methoxyiminopentanoate?
The InChIKey is NJTHHKQVCFDLLW-SNEQDZQASA-N. The full InChI is InChI=1S/C27H29NO5/c1-20-9-13-23(14-10-20)32-25-17-16-24(15-12-22-7-5-4-6-8-22)33-26(25)19-31-27(29)18-11-21(2)28-30-3/h4-10,13-14,16-17,24-26H,11,18-19H2,1-3H3/b28-21-/t24-,25+,26+/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-methoxyiminopentanoate?
[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-methoxyiminopentanoate has a molecular weight of 447.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxyiminopentanoate is sourced from PubChem (CID 16758378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).