N-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide

C25H49NO6 — CID 147152494

IUPACN-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide
SMILESCCCCCCCCCCCC(CC(=O)NC1C(O)[C@H](O)C(COC(C)C)O[C@H]1C)OC
InChIInChI=1S/C25H49NO6/c1-6-7-8-9-10-11-12-13-14-15-20(30-5)16-22(27)26-23-19(4)32-21(17-31-18(2)3)24(28)25(23)29/h18-21,23-25,28-29H,6-17H2,1-5H3,(H,26,27)/t19-,20?,21?,23?,24+,25?/m0/s1
InChIKeyBUGLFPNHWVYQOQ-PZEQFJNZSA-N
MW459.67 g/mol
LogP3.73
Rot. Bonds17

About N-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide

N-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide (PubChem CID 147152494) has the molecular formula C25H49NO6 and a molecular weight of 459.67 g/mol. Its IUPAC name is N-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide.

Molecular Properties

Compound NameN-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide
PubChem CID147152494
Molecular FormulaC25H49NO6
Molecular Weight459.67 g/mol
Exact Mass459.36
IUPAC NameN-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide
SMILESCCCCCCCCCCCC(CC(=O)NC1C(O)[C@H](O)C(COC(C)C)O[C@H]1C)OC
InChIInChI=1S/C25H49NO6/c1-6-7-8-9-10-11-12-13-14-15-20(30-5)16-22(27)26-23-19(4)32-21(17-31-18(2)3)24(28)25(23)29/h18-21,23-25,28-29H,6-17H2,1-5H3,(H,26,27)/t19-,20?,21?,23?,24+,25?/m0/s1
InChIKeyBUGLFPNHWVYQOQ-PZEQFJNZSA-N
XLogP3.73
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.67
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide?
The IUPAC name of N-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide (CID 147152494) is N-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide.
What is the SMILES notation for N-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide?
The canonical SMILES for N-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide is CCCCCCCCCCCC(CC(=O)NC1C(O)[C@H](O)C(COC(C)C)O[C@H]1C)OC.
What is the InChIKey of N-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide?
The InChIKey is BUGLFPNHWVYQOQ-PZEQFJNZSA-N. The full InChI is InChI=1S/C25H49NO6/c1-6-7-8-9-10-11-12-13-14-15-20(30-5)16-22(27)26-23-19(4)32-21(17-31-18(2)3)24(28)25(23)29/h18-21,23-25,28-29H,6-17H2,1-5H3,(H,26,27)/t19-,20?,21?,23?,24+,25?/m0/s1.
What are the key properties of N-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide?
N-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide has a molecular weight of 459.67 g/mol, XLogP of 3.73, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5S)-4,5-dihydroxy-2-methyl-6-(propan-2-yloxymethyl)oxan-3-yl]-3-methoxytetradecanamide is sourced from PubChem (CID 147152494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).