(3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide

C36H63NO5 — CID 141044601

IUPAC(3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide
SMILESCCCCCCCCCCC[C@H](CC(=O)NC(CCCCCCCCO)COC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C36H63NO5/c1-2-3-4-5-6-7-8-12-18-25-34(41-30-32-22-15-14-16-23-32)29-35(39)37-33(24-17-11-9-10-13-20-27-38)31-42-36-26-19-21-28-40-36/h14-16,22-23,33-34,36,38H,2-13,17-21,24-31H2,1H3,(H,37,39)/t33?,34-,36?/m1/s1
InChIKeyQCBVQQHGXXBNQA-HOEFCRIDSA-N
MW589.90 g/mol
LogP8.63
Rot. Bonds27

About (3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide

(3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide (PubChem CID 141044601) has the molecular formula C36H63NO5 and a molecular weight of 589.90 g/mol. Its IUPAC name is (3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide.

Molecular Properties

Compound Name(3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide
PubChem CID141044601
Molecular FormulaC36H63NO5
Molecular Weight589.90 g/mol
Exact Mass589.47
IUPAC Name(3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide
SMILESCCCCCCCCCCC[C@H](CC(=O)NC(CCCCCCCCO)COC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C36H63NO5/c1-2-3-4-5-6-7-8-12-18-25-34(41-30-32-22-15-14-16-23-32)29-35(39)37-33(24-17-11-9-10-13-20-27-38)31-42-36-26-19-21-28-40-36/h14-16,22-23,33-34,36,38H,2-13,17-21,24-31H2,1H3,(H,37,39)/t33?,34-,36?/m1/s1
InChIKeyQCBVQQHGXXBNQA-HOEFCRIDSA-N
XLogP8.63
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.90
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
CID 10323317
(3R)-N-(10-hydroxydecyl)-3-phenylmethoxytetradecanamide
CID 161205386
benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate
CID 10304806
(5S)-5-(oxan-2-yloxy)-6-phenylmethoxyhexan-1-ol
CID 10590934
4-phenylmethoxynonadecan-1-ol
CID 15735676
N-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide
CID 67493683
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
(3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide
CID 70441816
(3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide
CID 67867655
13-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300677
[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 22053231
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide?
The IUPAC name of (3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide (CID 141044601) is (3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide.
What is the SMILES notation for (3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide?
The canonical SMILES for (3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide is CCCCCCCCCCC[C@H](CC(=O)NC(CCCCCCCCO)COC1CCCCO1)OCc1ccccc1.
What is the InChIKey of (3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide?
The InChIKey is QCBVQQHGXXBNQA-HOEFCRIDSA-N. The full InChI is InChI=1S/C36H63NO5/c1-2-3-4-5-6-7-8-12-18-25-34(41-30-32-22-15-14-16-23-32)29-35(39)37-33(24-17-11-9-10-13-20-27-38)31-42-36-26-19-21-28-40-36/h14-16,22-23,33-34,36,38H,2-13,17-21,24-31H2,1H3,(H,37,39)/t33?,34-,36?/m1/s1.
What are the key properties of (3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide?
(3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide has a molecular weight of 589.90 g/mol, XLogP of 8.63, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide is sourced from PubChem (CID 141044601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).