[(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

C43H45NO9 — CID 16758365

IUPAC[(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
SMILESCOc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO/N=C(/C)CCC(=O)OC[C@@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C43H45NO9/c1-30(44-49-29-42-40(51-36-21-17-34(47-3)18-22-36)26-24-38(53-42)32-12-8-5-9-13-32)14-27-43(45)48-28-41-39(50-35-19-15-33(46-2)16-20-35)25-23-37(52-41)31-10-6-4-7-11-31/h4-13,15-26,37-42H,14,27-29H2,1-3H3/b44-30-/t37-,38-,39-,40-,41-,42-/m0/s1
InChIKeySMPLMVXDHOOJOJ-WCUHRCRCSA-N
MW719.83 g/mol
LogP8.01
Rot. Bonds16

About [(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

[(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 (PubChem CID 16758365) has the molecular formula C43H45NO9 and a molecular weight of 719.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID16758365
Molecular FormulaC43H45NO9
Molecular Weight719.83 g/mol
Exact Mass719.31
IUPAC Name[(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
SMILESCOc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO/N=C(/C)CCC(=O)OC[C@@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C43H45NO9/c1-30(44-49-29-42-40(51-36-21-17-34(47-3)18-22-36)26-24-38(53-42)32-12-8-5-9-13-32)14-27-43(45)48-28-41-39(50-35-19-15-33(46-2)16-20-35)25-23-37(52-41)31-10-6-4-7-11-31/h4-13,15-26,37-42H,14,27-29H2,1-3H3/b44-30-/t37-,38-,39-,40-,41-,42-/m0/s1
InChIKeySMPLMVXDHOOJOJ-WCUHRCRCSA-N
XLogP8.01
TPSA103.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.83
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze [(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 with MolForge

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Related Compounds

[3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl N-(naphthalen-1-ylmethyl)carbamate
CID 73324353
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-methoxyiminopentanoate
CID 16758378
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(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
1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone
CID 23872055
[(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
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603
[3-acetyloxy-6-[4-[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 123617972
[(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
[3-(2-tert-butyl-4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methanol
CID 16758927
[3-(3,5-dichlorophenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methanol
CID 16758943

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO/N=C(/C)CCC(=O)OC[C@@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)cc1.
What is the InChIKey of [(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?
The InChIKey is SMPLMVXDHOOJOJ-WCUHRCRCSA-N. The full InChI is InChI=1S/C43H45NO9/c1-30(44-49-29-42-40(51-36-21-17-34(47-3)18-22-36)26-24-38(53-42)32-12-8-5-9-13-32)14-27-43(45)48-28-41-39(50-35-19-15-33(46-2)16-20-35)25-23-37(52-41)31-10-6-4-7-11-31/h4-13,15-26,37-42H,14,27-29H2,1-3H3/b44-30-/t37-,38-,39-,40-,41-,42-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 719.83 g/mol, XLogP of 8.01, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 16758365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).