N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide

C12H23NO6 — CID 20622219

IUPACN-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H23NO6/c1-2-3-4-5-10(17)13-8(6-14)11(18)12(19)9(16)7-15/h6,8-9,11-12,15-16,18-19H,2-5,7H2,1H3,(H,13,17)/t8-,9-,11-,12-/m1/s1
InChIKeyQLZZYPWIRVQENX-CNVPUSNMSA-N
MW277.32 g/mol
LogP-1.67
Rot. Bonds10

About N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide

N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide (PubChem CID 20622219) has the molecular formula C12H23NO6 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide
PubChem CID20622219
Molecular FormulaC12H23NO6
Molecular Weight277.32 g/mol
Exact Mass277.15
IUPAC NameN-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H23NO6/c1-2-3-4-5-10(17)13-8(6-14)11(18)12(19)9(16)7-15/h6,8-9,11-12,15-16,18-19H,2-5,7H2,1H3,(H,13,17)/t8-,9-,11-,12-/m1/s1
InChIKeyQLZZYPWIRVQENX-CNVPUSNMSA-N
XLogP-1.67
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide
CID 88698330
3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide
CID 173061233
dodecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 87268278
hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 87268083
2-fluoro-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 3081581
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
N-(3-methyl-1-oxobutan-2-yl)hexadecanamide
CID 90757264
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
N-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 101193409
2-methyl-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide
CID 87815796
[2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid
CID 87770691

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide?
The IUPAC name of N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide (CID 20622219) is N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide.
What is the SMILES notation for N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide?
The canonical SMILES for N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide is CCCCCC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide?
The InChIKey is QLZZYPWIRVQENX-CNVPUSNMSA-N. The full InChI is InChI=1S/C12H23NO6/c1-2-3-4-5-10(17)13-8(6-14)11(18)12(19)9(16)7-15/h6,8-9,11-12,15-16,18-19H,2-5,7H2,1H3,(H,13,17)/t8-,9-,11-,12-/m1/s1.
What are the key properties of N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide?
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide has a molecular weight of 277.32 g/mol, XLogP of -1.67, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 20622219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).