N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide

C18H27NO9 — CID 101118553

IUPACN-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C18H27NO9/c1-25-10-6-9(7-11(26-2)17(10)27-3)4-5-13(21)19-18-16(24)15(23)14(22)12(8-20)28-18/h6-7,12,14-16,18,20,22-24H,4-5,8H2,1-3H3,(H,19,21)/t12-,14+,15+,16-,18-/m1/s1
InChIKeyUFTWKEWFKNQITH-QGHZAEEISA-N
MW401.41 g/mol
LogP-1.44
Rot. Bonds8

About N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide

N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 101118553) has the molecular formula C18H27NO9 and a molecular weight of 401.41 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID101118553
Molecular FormulaC18H27NO9
Molecular Weight401.41 g/mol
Exact Mass401.17
IUPAC NameN-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C18H27NO9/c1-25-10-6-9(7-11(26-2)17(10)27-3)4-5-13(21)19-18-16(24)15(23)14(22)12(8-20)28-18/h6-7,12,14-16,18,20,22-24H,4-5,8H2,1-3H3,(H,19,21)/t12-,14+,15+,16-,18-/m1/s1
InChIKeyUFTWKEWFKNQITH-QGHZAEEISA-N
XLogP-1.44
TPSA146.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 127021007
N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 101118600
3-(2-methoxyphenyl)-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
CID 101118546
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol
CID 141165728
(2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871467
N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide
CID 54571177
N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide
CID 56631374
N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide
CID 101019332
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 119456262
N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide
CID 144565716
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate
CID 51722829
N-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
CID 70985585

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 101118553) is N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(CCC(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC.
What is the InChIKey of N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is UFTWKEWFKNQITH-QGHZAEEISA-N. The full InChI is InChI=1S/C18H27NO9/c1-25-10-6-9(7-11(26-2)17(10)27-3)4-5-13(21)19-18-16(24)15(23)14(22)12(8-20)28-18/h6-7,12,14-16,18,20,22-24H,4-5,8H2,1-3H3,(H,19,21)/t12-,14+,15+,16-,18-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?
N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 401.41 g/mol, XLogP of -1.44, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 101118553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).