5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide

C21H39NO4S — CID 57300134

IUPAC5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide
SMILESCCCCCCOCCC1C2CCC(O2)C1CSC(C)CCCC(=O)NO
InChIInChI=1S/C21H39NO4S/c1-3-4-5-6-13-25-14-12-17-18(20-11-10-19(17)26-20)15-27-16(2)8-7-9-21(23)22-24/h16-20,24H,3-15H2,1-2H3,(H,22,23)
InChIKeyFEOZFBBTCZDKTK-UHFFFAOYSA-N
MW401.61 g/mol
LogP4.56
Rot. Bonds15

About 5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide

5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide (PubChem CID 57300134) has the molecular formula C21H39NO4S and a molecular weight of 401.61 g/mol. Its IUPAC name is 5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide
PubChem CID57300134
Molecular FormulaC21H39NO4S
Molecular Weight401.61 g/mol
Exact Mass401.26
IUPAC Name5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide
SMILESCCCCCCOCCC1C2CCC(O2)C1CSC(C)CCCC(=O)NO
InChIInChI=1S/C21H39NO4S/c1-3-4-5-6-13-25-14-12-17-18(20-11-10-19(17)26-20)15-27-16(2)8-7-9-21(23)22-24/h16-20,24H,3-15H2,1-2H3,(H,22,23)
InChIKeyFEOZFBBTCZDKTK-UHFFFAOYSA-N
XLogP4.56
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
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-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide
CID 57300998
5-[[3-(cyclohexyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide
CID 56985983
N-hydroxy-5-[[3-(2-propoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide
CID 57063471
4-[2-[3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxypentanamide
CID 57163782
(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
4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide
CID 54279485
(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
(4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid
CID 54374697
N-hydroxy-4-[2-[3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]pentanamide
CID 57207005
N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide
CID 57004128
(5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88676002
(5Z)-7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88676039

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide?
The IUPAC name of 5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide (CID 57300134) is 5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide.
What is the SMILES notation for 5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide?
The canonical SMILES for 5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide is CCCCCCOCCC1C2CCC(O2)C1CSC(C)CCCC(=O)NO.
What is the InChIKey of 5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide?
The InChIKey is FEOZFBBTCZDKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO4S/c1-3-4-5-6-13-25-14-12-17-18(20-11-10-19(17)26-20)15-27-16(2)8-7-9-21(23)22-24/h16-20,24H,3-15H2,1-2H3,(H,22,23).
What are the key properties of 5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide?
5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide has a molecular weight of 401.61 g/mol, XLogP of 4.56, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide is sourced from PubChem (CID 57300134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).