7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid

C29H33NO3 — CID 91243177

IUPAC7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1C(C=NOC(c2ccccc2)c2ccccc2)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C29H33NO3/c31-28(32)16-10-2-1-9-15-26-22-17-19-23(20-18-22)27(26)21-30-33-29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h1,3-9,11-14,17,19,21-23,26-27,29H,2,10,15-16,18,20H2,(H,31,32)/t22-,23+,26-,27?/m0/s1
InChIKeyNBBRUBRIVJNCKV-DNGIGIMCSA-N
MW443.59 g/mol
LogP6.81
Rot. Bonds11

About 7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid

7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid (PubChem CID 91243177) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid
PubChem CID91243177
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1C(C=NOC(c2ccccc2)c2ccccc2)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C29H33NO3/c31-28(32)16-10-2-1-9-15-26-22-17-19-23(20-18-22)27(26)21-30-33-29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h1,3-9,11-14,17,19,21-23,26-27,29H,2,10,15-16,18,20H2,(H,31,32)/t22-,23+,26-,27?/m0/s1
InChIKeyNBBRUBRIVJNCKV-DNGIGIMCSA-N
XLogP6.81
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid
CID 123456933
7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid
CID 173389011
7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57211571
methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate
CID 173388962
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380
(Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70535263
7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57272710
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57158350
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-[(1S,2R,4S,5R,6S,7R)-7-[(E)-3-hydroxy-3-phenylprop-1-enyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88680042
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid (CID 91243177) is 7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@@H]1C(C=NOC(c2ccccc2)c2ccccc2)[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of 7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid?
The InChIKey is NBBRUBRIVJNCKV-DNGIGIMCSA-N. The full InChI is InChI=1S/C29H33NO3/c31-28(32)16-10-2-1-9-15-26-22-17-19-23(20-18-22)27(26)21-30-33-29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h1,3-9,11-14,17,19,21-23,26-27,29H,2,10,15-16,18,20H2,(H,31,32)/t22-,23+,26-,27?/m0/s1.
What are the key properties of 7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid?
7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid has a molecular weight of 443.59 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid is sourced from PubChem (CID 91243177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).