N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide

C16H31NO5 — CID 57107622

IUPACN-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide
SMILESCC(C)CCCCCCC(=O)N[C@@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H31NO5/c1-11(2)7-5-3-4-6-8-14(19)17-12-10-22-13(9-18)16(21)15(12)20/h11-13,15-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/t12-,13-,15-,16-/m1/s1
InChIKeyRWOGRCXCOTUZBK-RRCSTGOVSA-N
MW317.43 g/mol
LogP0.58
Rot. Bonds9

About N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide

N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide (PubChem CID 57107622) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide
PubChem CID57107622
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC NameN-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide
SMILESCC(C)CCCCCCC(=O)N[C@@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H31NO5/c1-11(2)7-5-3-4-6-8-14(19)17-12-10-22-13(9-18)16(21)15(12)20/h11-13,15-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/t12-,13-,15-,16-/m1/s1
InChIKeyRWOGRCXCOTUZBK-RRCSTGOVSA-N
XLogP0.58
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1,5-anhydro-1-((3S,4S,5R)-3-(hexacosanoylamino)-4,5-dihydroxynonadecyl)-D-galactitol
CID 9811322
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide
CID 9879552
N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide
CID 11308537
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide
CID 132547255
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]decanamide
CID 134129888
Bay-R 1005
CID 3081035
alpha-C-GalCer
CID 138756152
Dictyoglucosamine B
CID 10076772
[3-Acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate
CID 162914985
n-Palmitoyl glucosamine
CID 10251412
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 10645642
N-octanoylglucosamine
CID 89993908

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide?
The IUPAC name of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide (CID 57107622) is N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide is CC(C)CCCCCCC(=O)N[C@@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide?
The InChIKey is RWOGRCXCOTUZBK-RRCSTGOVSA-N. The full InChI is InChI=1S/C16H31NO5/c1-11(2)7-5-3-4-6-8-14(19)17-12-10-22-13(9-18)16(21)15(12)20/h11-13,15-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/t12-,13-,15-,16-/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide?
N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide has a molecular weight of 317.43 g/mol, XLogP of 0.58, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-8-methylnonanamide is sourced from PubChem (CID 57107622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).