2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide

C20H37NO3S2 — CID 54368739

IUPAC2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide
SMILESCCCCCCSC[C@H]1[C@@H](CCCCSCC(=O)N(C)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H37NO3S2/c1-3-4-5-7-12-25-14-17-16(18-10-11-19(17)24-18)9-6-8-13-26-15-20(22)21(2)23/h16-19,23H,3-15H2,1-2H3/t16-,17+,18-,19+/m1/s1
InChIKeyURQMWNCTLFOLFD-HCXYKTFWSA-N
MW403.65 g/mol
LogP4.84
Rot. Bonds14

About 2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide

2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide (PubChem CID 54368739) has the molecular formula C20H37NO3S2 and a molecular weight of 403.65 g/mol. Its IUPAC name is 2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide
PubChem CID54368739
Molecular FormulaC20H37NO3S2
Molecular Weight403.65 g/mol
Exact Mass403.22
IUPAC Name2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide
SMILESCCCCCCSC[C@H]1[C@@H](CCCCSCC(=O)N(C)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H37NO3S2/c1-3-4-5-7-12-25-14-17-16(18-10-11-19(17)24-18)9-6-8-13-26-15-20(22)21(2)23/h16-19,23H,3-15H2,1-2H3/t16-,17+,18-,19+/m1/s1
InChIKeyURQMWNCTLFOLFD-HCXYKTFWSA-N
XLogP4.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 54.84
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

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
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
5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide
CID 54044938
(Z)-7-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509114
5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide
CID 57300998
4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide
CID 54279485
methyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate
CID 57082215
5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide
CID 54011731
(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
7-[(1S,2S,3S,4R)-3-[[[2-[hexanoyl(hydroxy)amino]acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 22837373
2-[(2-butylsulfanylacetyl)-methylamino]acetic acid
CID 43356278
1-cyclopropyl-2-pentylsulfanylethanone
CID 107752517

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide?
The IUPAC name of 2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide (CID 54368739) is 2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide.
What is the SMILES notation for 2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide?
The canonical SMILES for 2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide is CCCCCCSC[C@H]1[C@@H](CCCCSCC(=O)N(C)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide?
The InChIKey is URQMWNCTLFOLFD-HCXYKTFWSA-N. The full InChI is InChI=1S/C20H37NO3S2/c1-3-4-5-7-12-25-14-17-16(18-10-11-19(17)24-18)9-6-8-13-26-15-20(22)21(2)23/h16-19,23H,3-15H2,1-2H3/t16-,17+,18-,19+/m1/s1.
What are the key properties of 2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide?
2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide has a molecular weight of 403.65 g/mol, XLogP of 4.84, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide is sourced from PubChem (CID 54368739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).