(E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide

C16H29NO6 — CID 155735508

IUPAC(E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide
SMILESCC(C)CNC(=O)/C=C/CCCOC1O[C@@H](CO)C(O)C[C@H]1O
InChIInChI=1S/C16H29NO6/c1-11(2)9-17-15(21)6-4-3-5-7-22-16-13(20)8-12(19)14(10-18)23-16/h4,6,11-14,16,18-20H,3,5,7-10H2,1-2H3,(H,17,21)/b6-4+/t12?,13-,14+,16?/m1/s1
InChIKeyGQTWPWNNIPBFTF-MZGYFSJQSA-N
MW331.41 g/mol
LogP-0.06
Rot. Bonds9

About (E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide

(E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide (PubChem CID 155735508) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is (E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide.

Molecular Properties

Compound Name(E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide
PubChem CID155735508
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Name(E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide
SMILESCC(C)CNC(=O)/C=C/CCCOC1O[C@@H](CO)C(O)C[C@H]1O
InChIInChI=1S/C16H29NO6/c1-11(2)9-17-15(21)6-4-3-5-7-22-16-13(20)8-12(19)14(10-18)23-16/h4,6,11-14,16,18-20H,3,5,7-10H2,1-2H3,(H,17,21)/b6-4+/t12?,13-,14+,16?/m1/s1
InChIKeyGQTWPWNNIPBFTF-MZGYFSJQSA-N
XLogP-0.06
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

2-ethoxy-6-(hydroxymethyl)oxane-3,5-diol
CID 18974249
(2E,7Z,9E)-N-(2-methylpropyl)undeca-2,7,9-trienamide
CID 10776149
10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid
CID 163015649
7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol
CID 123149565
(2E,4E)-N-(2-methylpropyl)tetradeca-2,4-dienamide
CID 10731388
N-(2-methylpropyl)trideca-2,4,12-trienamide
CID 87901236
(2E,4E,10E)-N-(2-methylpropyl)hexadeca-2,4,10-trienamide
CID 91697623
(2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 163480252
(E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide
CID 140688186
2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide
CID 177289168
N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 11783856
(2E,4E)-N-(2-methylpropyl)-9-(1-phenylethoxy)nona-2,4-dienamide
CID 88710784

Frequently Asked Questions

What is the IUPAC name of (E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide?
The IUPAC name of (E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide (CID 155735508) is (E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide.
What is the SMILES notation for (E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide?
The canonical SMILES for (E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide is CC(C)CNC(=O)/C=C/CCCOC1O[C@@H](CO)C(O)C[C@H]1O.
What is the InChIKey of (E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide?
The InChIKey is GQTWPWNNIPBFTF-MZGYFSJQSA-N. The full InChI is InChI=1S/C16H29NO6/c1-11(2)9-17-15(21)6-4-3-5-7-22-16-13(20)8-12(19)14(10-18)23-16/h4,6,11-14,16,18-20H,3,5,7-10H2,1-2H3,(H,17,21)/b6-4+/t12?,13-,14+,16?/m1/s1.
What are the key properties of (E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide?
(E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide has a molecular weight of 331.41 g/mol, XLogP of -0.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide is sourced from PubChem (CID 155735508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).