methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate

C27H33NO5 — CID 173388962

IUPACmethyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1CO[C@@H](C)O[C@H]1C=NOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33NO5/c1-21-31-20-24(17-7-3-4-12-18-26(29)30-2)25(32-21)19-28-33-27(22-13-8-5-9-14-22)23-15-10-6-11-16-23/h3,5-11,13-16,19,21,24-25,27H,4,12,17-18,20H2,1-2H3/t21-,24+,25+/m1/s1
InChIKeyIOSNIQHDYADXPY-ZODMCCGTSA-N
MW451.56 g/mol
LogP5.45
Rot. Bonds11

About methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate

methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate (PubChem CID 173388962) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate
PubChem CID173388962
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Namemethyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1CO[C@@H](C)O[C@H]1C=NOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33NO5/c1-21-31-20-24(17-7-3-4-12-18-26(29)30-2)25(32-21)19-28-33-27(22-13-8-5-9-14-22)23-15-10-6-11-16-23/h3,5-11,13-16,19,21,24-25,27H,4,12,17-18,20H2,1-2H3/t21-,24+,25+/m1/s1
InChIKeyIOSNIQHDYADXPY-ZODMCCGTSA-N
XLogP5.45
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate with MolForge

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Related Compounds

7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid
CID 173389011
methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate
CID 86743981
sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate
CID 23680470
7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid
CID 91243177
methyl 8-phenyloct-5-enoate
CID 54063432
methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 13240967
methyl (Z)-7-[(2R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-oxo-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 6434686
methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate
CID 68864835
methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate
CID 100982637
methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate
CID 14507247
methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 76759021
methyl (Z)-7-[(1R,2S,3S)-2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 59815099

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate (CID 173388962) is methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate is COC(=O)CCCC=CC[C@H]1CO[C@@H](C)O[C@H]1C=NOC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate?
The InChIKey is IOSNIQHDYADXPY-ZODMCCGTSA-N. The full InChI is InChI=1S/C27H33NO5/c1-21-31-20-24(17-7-3-4-12-18-26(29)30-2)25(32-21)19-28-33-27(22-13-8-5-9-14-22)23-15-10-6-11-16-23/h3,5-11,13-16,19,21,24-25,27H,4,12,17-18,20H2,1-2H3/t21-,24+,25+/m1/s1.
What are the key properties of methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate?
methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate has a molecular weight of 451.56 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate is sourced from PubChem (CID 173388962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).