N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide

C20H39NO6 — CID 54765523

IUPACN-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide
SMILESCCCCOC[C@H]1OC(O)[C@@H](NC(C)=O)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C20H39NO6/c1-5-8-11-24-14-16-18(25-12-9-6-2)19(26-13-10-7-3)17(20(23)27-16)21-15(4)22/h16-20,23H,5-14H2,1-4H3,(H,21,22)/t16-,17+,18-,19-,20?/m1/s1
InChIKeyLWLKWHGJYJLZSY-XBYSNUDESA-N
MW389.53 g/mol
LogP2.40
Rot. Bonds14

About N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide

N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide (PubChem CID 54765523) has the molecular formula C20H39NO6 and a molecular weight of 389.53 g/mol. Its IUPAC name is N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide
PubChem CID54765523
Molecular FormulaC20H39NO6
Molecular Weight389.53 g/mol
Exact Mass389.28
IUPAC NameN-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide
SMILESCCCCOC[C@H]1OC(O)[C@@H](NC(C)=O)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C20H39NO6/c1-5-8-11-24-14-16-18(25-12-9-6-2)19(26-13-10-7-3)17(20(23)27-16)21-15(4)22/h16-20,23H,5-14H2,1-4H3,(H,21,22)/t16-,17+,18-,19-,20?/m1/s1
InChIKeyLWLKWHGJYJLZSY-XBYSNUDESA-N
XLogP2.40
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
N-[(2R,3S,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 124526322
[2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate
CID 71159459
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
[(2R,4S,5S)-3-acetamido-5-ethoxy-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate
CID 171122324
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate
CID 71199347
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
CID 67368162
[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide?
The IUPAC name of N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide (CID 54765523) is N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide is CCCCOC[C@H]1OC(O)[C@@H](NC(C)=O)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide?
The InChIKey is LWLKWHGJYJLZSY-XBYSNUDESA-N. The full InChI is InChI=1S/C20H39NO6/c1-5-8-11-24-14-16-18(25-12-9-6-2)19(26-13-10-7-3)17(20(23)27-16)21-15(4)22/h16-20,23H,5-14H2,1-4H3,(H,21,22)/t16-,17+,18-,19-,20?/m1/s1.
What are the key properties of N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide?
N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide has a molecular weight of 389.53 g/mol, XLogP of 2.40, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide is sourced from PubChem (CID 54765523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).