(Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C22H28N2O5 — CID 70535263

IUPAC(Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCN(N=C[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2)C(=O)Oc1ccccc1
InChIInChI=1S/C22H28N2O5/c1-24(22(27)28-16-9-5-4-6-10-16)23-15-18-17(19-13-14-20(18)29-19)11-7-2-3-8-12-21(25)26/h2,4-7,9-10,15,17-20H,3,8,11-14H2,1H3,(H,25,26)/b7-2-,23-15?/t17-,18-,19-,20+/m1/s1
InChIKeyVIPYYCXJJSRXKE-ARSCOZFHSA-N
MW400.48 g/mol
LogP4.10
Rot. Bonds9

About (Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70535263) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70535263
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCN(N=C[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2)C(=O)Oc1ccccc1
InChIInChI=1S/C22H28N2O5/c1-24(22(27)28-16-9-5-4-6-10-16)23-15-18-17(19-13-14-20(18)29-19)11-7-2-3-8-12-21(25)26/h2,4-7,9-10,15,17-20H,3,8,11-14H2,1H3,(H,25,26)/b7-2-,23-15?/t17-,18-,19-,20+/m1/s1
InChIKeyVIPYYCXJJSRXKE-ARSCOZFHSA-N
XLogP4.10
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.10
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

(Z)-7-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70534620
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
(Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645259
(Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70469726
7-[(1R,2S,3S,4S)-3-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54059802
7-[(1R,2R,3R,4S)-3-(benzylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54174167
7-[(1S,2S,3R,4S)-3-[3-hydroxy-4-(4-hydroxyphenyl)pent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57124646
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
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-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
(Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509223
(Z)-7-[(1R,2R,3S,4S)-3-[(phenylmethoxyamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645304

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (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) is (Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CN(N=C[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2)C(=O)Oc1ccccc1.
What is the InChIKey of (Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is VIPYYCXJJSRXKE-ARSCOZFHSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-24(22(27)28-16-9-5-4-6-10-16)23-15-18-17(19-13-14-20(18)29-19)11-7-2-3-8-12-21(25)26/h2,4-7,9-10,15,17-20H,3,8,11-14H2,1H3,(H,25,26)/b7-2-,23-15?/t17-,18-,19-,20+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 400.48 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70535263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).