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

C25H45NO3S — CID 54203425

IUPACN-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
SMILESCCCCCCCCSC[C@@H]1[C@H](CC=CCCC(C)(C)C(=O)N(C)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C25H45NO3S/c1-5-6-7-8-9-13-18-30-19-21-20(22-15-16-23(21)29-22)14-11-10-12-17-25(2,3)24(27)26(4)28/h10-11,20-23,28H,5-9,12-19H2,1-4H3/t20-,21+,22-,23+/m0/s1
InChIKeyPQVGKMNVCZOJAF-GSPCLOLRSA-N
MW439.71 g/mol
LogP6.47
Rot. Bonds15

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

N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide (PubChem CID 54203425) has the molecular formula C25H45NO3S and a molecular weight of 439.71 g/mol. Its IUPAC name is N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide.

Molecular Properties

Compound NameN-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
PubChem CID54203425
Molecular FormulaC25H45NO3S
Molecular Weight439.71 g/mol
Exact Mass439.31
IUPAC NameN-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
SMILESCCCCCCCCSC[C@@H]1[C@H](CC=CCCC(C)(C)C(=O)N(C)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C25H45NO3S/c1-5-6-7-8-9-13-18-30-19-21-20(22-15-16-23(21)29-22)14-11-10-12-17-25(2,3)24(27)26(4)28/h10-11,20-23,28H,5-9,12-19H2,1-4H3/t20-,21+,22-,23+/m0/s1
InChIKeyPQVGKMNVCZOJAF-GSPCLOLRSA-N
XLogP6.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.71
LogP ≤ 56.47
H-Bond Donors ≤ 51
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509114
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)-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
2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide
CID 54368739
(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid
CID 10384295
N-hydroxy-N-methyl-5-[[(1S,2S,3R,4R)-3-(pent-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanamide
CID 54164656
(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,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
CID 88661269
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
N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide
CID 88655187
(Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70482108

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?
The IUPAC name of 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) is N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide.
What is the SMILES notation for N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?
The canonical SMILES for N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide is CCCCCCCCSC[C@@H]1[C@H](CC=CCCC(C)(C)C(=O)N(C)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?
The InChIKey is PQVGKMNVCZOJAF-GSPCLOLRSA-N. The full InChI is InChI=1S/C25H45NO3S/c1-5-6-7-8-9-13-18-30-19-21-20(22-15-16-23(21)29-22)14-11-10-12-17-25(2,3)24(27)26(4)28/h10-11,20-23,28H,5-9,12-19H2,1-4H3/t20-,21+,22-,23+/m0/s1.
What are the key properties of N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?
N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide has a molecular weight of 439.71 g/mol, XLogP of 6.47, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide is sourced from PubChem (CID 54203425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).