N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide

C23H39NO5 — CID 24800293

IUPACN-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CO)C[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21
InChIInChI=1S/C23H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(27)24-18(17-25)16-23(28)20(26)15-14-19-22(23)29-19/h14-15,18-19,22,25,28H,2-13,16-17H2,1H3,(H,24,27)/t18-,19-,22-,23+/m0/s1
InChIKeyIQYUYJFOHLRXPU-DHNNRRLOSA-N
MW409.57 g/mol
LogP3.19
Rot. Bonds16

About N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide

N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide (PubChem CID 24800293) has the molecular formula C23H39NO5 and a molecular weight of 409.57 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide
PubChem CID24800293
Molecular FormulaC23H39NO5
Molecular Weight409.57 g/mol
Exact Mass409.28
IUPAC NameN-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CO)C[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21
InChIInChI=1S/C23H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(27)24-18(17-25)16-23(28)20(26)15-14-19-22(23)29-19/h14-15,18-19,22,25,28H,2-13,16-17H2,1H3,(H,24,27)/t18-,19-,22-,23+/m0/s1
InChIKeyIQYUYJFOHLRXPU-DHNNRRLOSA-N
XLogP3.19
TPSA99.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]octanamide
CID 102673841
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
CID 42364081
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexadecanamide
CID 15667273
N-(1-hydroxypropan-2-yl)heptanamide
CID 43418581
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide
CID 57005666
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide
CID 57043708
N-[(2R)-1-hydroxyicosan-2-yl]-12-oxotricosanamide
CID 54249823
N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide
CID 54427121
N-(1-hydroxybutan-2-yl)pentanamide
CID 43417907

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide (CID 24800293) is N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide is CCCCCCCCCCCCCC(=O)N[C@H](CO)C[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21.
What is the InChIKey of N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide?
The InChIKey is IQYUYJFOHLRXPU-DHNNRRLOSA-N. The full InChI is InChI=1S/C23H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(27)24-18(17-25)16-23(28)20(26)15-14-19-22(23)29-19/h14-15,18-19,22,25,28H,2-13,16-17H2,1H3,(H,24,27)/t18-,19-,22-,23+/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide?
N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide has a molecular weight of 409.57 g/mol, XLogP of 3.19, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide is sourced from PubChem (CID 24800293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).