7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide

C23H41NO3S — CID 54531478

IUPAC7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
SMILESCCCCCCSCC[C@@H]1[C@H](CC=CCCC(C)(C)C(=O)NO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H41NO3S/c1-4-5-6-10-16-28-17-14-19-18(20-12-13-21(19)27-20)11-8-7-9-15-23(2,3)22(25)24-26/h7-8,18-21,26H,4-6,9-17H2,1-3H3,(H,24,25)/t18-,19+,20-,21+/m0/s1
InChIKeyYWWHLDNEMRRSHO-JSXRDJHFSA-N
MW411.65 g/mol
LogP5.74
Rot. Bonds14

About 7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide

7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide (PubChem CID 54531478) has the molecular formula C23H41NO3S and a molecular weight of 411.65 g/mol. Its IUPAC name is 7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide.

Molecular Properties

Compound Name7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
PubChem CID54531478
Molecular FormulaC23H41NO3S
Molecular Weight411.65 g/mol
Exact Mass411.28
IUPAC Name7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
SMILESCCCCCCSCC[C@@H]1[C@H](CC=CCCC(C)(C)C(=O)NO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H41NO3S/c1-4-5-6-10-16-28-17-14-19-18(20-12-13-21(19)27-20)11-8-7-9-15-23(2,3)22(25)24-26/h7-8,18-21,26H,4-6,9-17H2,1-3H3,(H,24,25)/t18-,19+,20-,21+/m0/s1
InChIKeyYWWHLDNEMRRSHO-JSXRDJHFSA-N
XLogP5.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.65
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
CID 88661269
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
(Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
CID 88661966
(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-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide
CID 88659629
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
(Z)-7-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509114
(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
(Z)-7-[(1R,2R,3S,4S)-3-(2-hex-3-enylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70482793
[[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate
CID 88661234
4-[2-[3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxypentanamide
CID 57163782
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

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide?
The IUPAC name of 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) is 7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide.
What is the SMILES notation for 7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide?
The canonical SMILES for 7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide is CCCCCCSCC[C@@H]1[C@H](CC=CCCC(C)(C)C(=O)NO)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide?
The InChIKey is YWWHLDNEMRRSHO-JSXRDJHFSA-N. The full InChI is InChI=1S/C23H41NO3S/c1-4-5-6-10-16-28-17-14-19-18(20-12-13-21(19)27-20)11-8-7-9-15-23(2,3)22(25)24-26/h7-8,18-21,26H,4-6,9-17H2,1-3H3,(H,24,25)/t18-,19+,20-,21+/m0/s1.
What are the key properties of 7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide?
7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide has a molecular weight of 411.65 g/mol, XLogP of 5.74, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide is sourced from PubChem (CID 54531478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).