(Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide

C18H31NO4S — CID 88659643

IUPAC(Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
SMILESCN(O)C(=O)C(C)(C)CC/C=C\C[C@H]1[C@@H](CS(C)=O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H31NO4S/c1-18(2,17(20)19(3)21)11-7-5-6-8-13-14(12-24(4)22)16-10-9-15(13)23-16/h5-6,13-16,21H,7-12H2,1-4H3/b6-5-/t13-,14+,15-,16+,24?/m0/s1
InChIKeyDADHIDTWURMWCL-BZOCEBGVSA-N
MW357.52 g/mol
LogP2.76
Rot. Bonds8

About (Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide

(Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide (PubChem CID 88659643) has the molecular formula C18H31NO4S and a molecular weight of 357.52 g/mol. Its IUPAC name is (Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide.

Molecular Properties

Compound Name(Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
PubChem CID88659643
Molecular FormulaC18H31NO4S
Molecular Weight357.52 g/mol
Exact Mass357.20
IUPAC Name(Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
SMILESCN(O)C(=O)C(C)(C)CC/C=C\C[C@H]1[C@@H](CS(C)=O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H31NO4S/c1-18(2,17(20)19(3)21)11-7-5-6-8-13-14(12-24(4)22)16-10-9-15(13)23-16/h5-6,13-16,21H,7-12H2,1-4H3/b6-5-/t13-,14+,15-,16+,24?/m0/s1
InChIKeyDADHIDTWURMWCL-BZOCEBGVSA-N
XLogP2.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide with MolForge

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Related Compounds

N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
CID 54203425
7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54220340
(Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide
CID 88659629
(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid
CID 10384295
(Z)-7-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
CID 88661269
7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
CID 54531478
(Z)-7-[(1R,2R,3S,4S)-3-(cyclopentylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510167
(Z)-7-[(1R,2R,3S,4S)-3-(octylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510676
N-hydroxy-2,2-dimethyl-7-[(1R,2R,3S,4S)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
CID 54393506
7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol
CID 54288167
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide
CID 70432090

Frequently Asked Questions

What is the IUPAC name of (Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?
The IUPAC name of (Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide (CID 88659643) is (Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide.
What is the SMILES notation for (Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?
The canonical SMILES for (Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide is CN(O)C(=O)C(C)(C)CC/C=C\C[C@H]1[C@@H](CS(C)=O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?
The InChIKey is DADHIDTWURMWCL-BZOCEBGVSA-N. The full InChI is InChI=1S/C18H31NO4S/c1-18(2,17(20)19(3)21)11-7-5-6-8-13-14(12-24(4)22)16-10-9-15(13)23-16/h5-6,13-16,21H,7-12H2,1-4H3/b6-5-/t13-,14+,15-,16+,24?/m0/s1.
What are the key properties of (Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?
(Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide has a molecular weight of 357.52 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide is sourced from PubChem (CID 88659643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).