4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide

C20H37NO5 — CID 54279485

IUPAC4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide
SMILESCCCCCCOC[C@H]1[C@@H](CCOCCCC(=O)N(C)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H37NO5/c1-3-4-5-6-12-25-15-17-16(18-9-10-19(17)26-18)11-14-24-13-7-8-20(22)21(2)23/h16-19,23H,3-15H2,1-2H3/t16-,17+,18-,19+/m1/s1
InChIKeyRPUBURQHQFZGIL-HCXYKTFWSA-N
MW371.52 g/mol
LogP3.41
Rot. Bonds14

About 4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide

4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide (PubChem CID 54279485) has the molecular formula C20H37NO5 and a molecular weight of 371.52 g/mol. Its IUPAC name is 4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide
PubChem CID54279485
Molecular FormulaC20H37NO5
Molecular Weight371.52 g/mol
Exact Mass371.27
IUPAC Name4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide
SMILESCCCCCCOC[C@H]1[C@@H](CCOCCCC(=O)N(C)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H37NO5/c1-3-4-5-6-12-25-15-17-16(18-9-10-19(17)26-18)11-14-24-13-7-8-20(22)21(2)23/h16-19,23H,3-15H2,1-2H3/t16-,17+,18-,19+/m1/s1
InChIKeyRPUBURQHQFZGIL-HCXYKTFWSA-N
XLogP3.41
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[(1S,2R,3S,4R)-3-(cyclohexyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]-N-hydroxy-N-methylpentanamide
CID 54235287
N-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide
CID 54469164
(E)-4-[[(1S,2R,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]but-2-enoic acid
CID 18599947
(E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid
CID 70478357
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide
CID 57300134
N-hydroxy-N-methyloctadecanamide
CID 19818891
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
(2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid
CID 57117528
tetradecyl 4-[hydroxy(methyl)amino]-4-oxobutanoate
CID 21353505
N,N-diethyl-4-hexoxybutanamide
CID 176838101

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide?
The IUPAC name of 4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide (CID 54279485) is 4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide.
What is the SMILES notation for 4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide?
The canonical SMILES for 4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide is CCCCCCOC[C@H]1[C@@H](CCOCCCC(=O)N(C)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide?
The InChIKey is RPUBURQHQFZGIL-HCXYKTFWSA-N. The full InChI is InChI=1S/C20H37NO5/c1-3-4-5-6-12-25-15-17-16(18-9-10-19(17)26-18)11-14-24-13-7-8-20(22)21(2)23/h16-19,23H,3-15H2,1-2H3/t16-,17+,18-,19+/m1/s1.
What are the key properties of 4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide?
4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide has a molecular weight of 371.52 g/mol, XLogP of 3.41, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide is sourced from PubChem (CID 54279485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).