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

C26H31NO5 — CID 173389011

IUPAC7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid
SMILESC[C@@H]1OC[C@H](CC=CCCCC(=O)O)[C@H](C=NOC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C26H31NO5/c1-20-30-19-23(16-6-2-3-11-17-25(28)29)24(31-20)18-27-32-26(21-12-7-4-8-13-21)22-14-9-5-10-15-22/h2,4-10,12-15,18,20,23-24,26H,3,11,16-17,19H2,1H3,(H,28,29)/t20-,23+,24+/m1/s1
InChIKeySYKJHZNZDHVXCE-QDSKXPNFSA-N
MW437.54 g/mol
LogP5.36
Rot. Bonds11

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

7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid (PubChem CID 173389011) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid
PubChem CID173389011
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid
SMILESC[C@@H]1OC[C@H](CC=CCCCC(=O)O)[C@H](C=NOC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C26H31NO5/c1-20-30-19-23(16-6-2-3-11-17-25(28)29)24(31-20)18-27-32-26(21-12-7-4-8-13-21)22-14-9-5-10-15-22/h2,4-10,12-15,18,20,23-24,26H,3,11,16-17,19H2,1H3,(H,28,29)/t20-,23+,24+/m1/s1
InChIKeySYKJHZNZDHVXCE-QDSKXPNFSA-N
XLogP5.36
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate
CID 173388962
7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid
CID 91243177
sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate
CID 23680470
methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate
CID 86743981
(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70488027
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid
CID 70490173
(Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70399996
(Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid
CID 58360158
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56605715
(Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
CID 70486962
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70435075
(Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid
CID 70374967

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid?
The IUPAC name of 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid (CID 173389011) is 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid is C[C@@H]1OC[C@H](CC=CCCCC(=O)O)[C@H](C=NOC(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid?
The InChIKey is SYKJHZNZDHVXCE-QDSKXPNFSA-N. The full InChI is InChI=1S/C26H31NO5/c1-20-30-19-23(16-6-2-3-11-17-25(28)29)24(31-20)18-27-32-26(21-12-7-4-8-13-21)22-14-9-5-10-15-22/h2,4-10,12-15,18,20,23-24,26H,3,11,16-17,19H2,1H3,(H,28,29)/t20-,23+,24+/m1/s1.
What are the key properties of 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid?
7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid has a molecular weight of 437.54 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 173389011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).