3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide

C39H61NO6 — CID 15023729

IUPAC3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)N[C@H]2COC[C@@H](OCc3ccccc3)[C@@H]2O)cc1OCCCCCCCCCC
InChIInChI=1S/C39H61NO6/c1-3-5-7-9-11-13-15-20-26-44-35-25-24-33(28-36(35)45-27-21-16-14-12-10-8-6-4-2)39(42)40-34-30-43-31-37(38(34)41)46-29-32-22-18-17-19-23-32/h17-19,22-25,28,34,37-38,41H,3-16,20-21,26-27,29-31H2,1-2H3,(H,40,42)/t34-,37+,38+/m0/s1
InChIKeyPWGXCWMCYNDSCK-LVCCDNIOSA-N
MW639.92 g/mol
LogP8.80
Rot. Bonds25

About 3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide

3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide (PubChem CID 15023729) has the molecular formula C39H61NO6 and a molecular weight of 639.92 g/mol. Its IUPAC name is 3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide.

Molecular Properties

Compound Name3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide
PubChem CID15023729
Molecular FormulaC39H61NO6
Molecular Weight639.92 g/mol
Exact Mass639.45
IUPAC Name3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)N[C@H]2COC[C@@H](OCc3ccccc3)[C@@H]2O)cc1OCCCCCCCCCC
InChIInChI=1S/C39H61NO6/c1-3-5-7-9-11-13-15-20-26-44-35-25-24-33(28-36(35)45-27-21-16-14-12-10-8-6-4-2)39(42)40-34-30-43-31-37(38(34)41)46-29-32-22-18-17-19-23-32/h17-19,22-25,28,34,37-38,41H,3-16,20-21,26-27,29-31H2,1-2H3,(H,40,42)/t34-,37+,38+/m0/s1
InChIKeyPWGXCWMCYNDSCK-LVCCDNIOSA-N
XLogP8.80
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.92
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-hexoxy-3-methoxy-N-phenylmethoxybenzamide
CID 55338649
3-methoxy-N-[2-[(3-methoxy-4-octoxybenzoyl)amino]cyclopentyl]-4-octoxybenzamide
CID 54538637
3,4-di(tridecoxy)benzoic acid
CID 66940296
3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide
CID 46982922
3-bromo-4-hexoxy-N'-(2-phenylacetyl)benzohydrazide
CID 4959610
3,4-diethoxy-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134705516
2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid
CID 91796162
1-(2-decoxy-5-phenylmethoxyphenyl)ethanone
CID 86036913
N-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide
CID 10050364
3,4-dipentoxy-N-propan-2-ylbenzamide
CID 3575779
N'-benzoyl-3,4-dipropoxybenzohydrazide
CID 8574890
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596

Frequently Asked Questions

What is the IUPAC name of 3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide?
The IUPAC name of 3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide (CID 15023729) is 3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide.
What is the SMILES notation for 3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide?
The canonical SMILES for 3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide is CCCCCCCCCCOc1ccc(C(=O)N[C@H]2COC[C@@H](OCc3ccccc3)[C@@H]2O)cc1OCCCCCCCCCC.
What is the InChIKey of 3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide?
The InChIKey is PWGXCWMCYNDSCK-LVCCDNIOSA-N. The full InChI is InChI=1S/C39H61NO6/c1-3-5-7-9-11-13-15-20-26-44-35-25-24-33(28-36(35)45-27-21-16-14-12-10-8-6-4-2)39(42)40-34-30-43-31-37(38(34)41)46-29-32-22-18-17-19-23-32/h17-19,22-25,28,34,37-38,41H,3-16,20-21,26-27,29-31H2,1-2H3,(H,40,42)/t34-,37+,38+/m0/s1.
What are the key properties of 3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide?
3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide has a molecular weight of 639.92 g/mol, XLogP of 8.80, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide is sourced from PubChem (CID 15023729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).