N-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C18H27NO6 — CID 1082705

IUPACN-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC[C@@H](C)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)cc1
InChIInChI=1S/C18H27NO6/c1-4-10(2)12-5-7-13(8-6-12)24-18-15(19-11(3)21)17(23)16(22)14(9-20)25-18/h5-8,10,14-18,20,22-23H,4,9H2,1-3H3,(H,19,21)/t10-,14+,15+,16-,17-,18+/m1/s1
InChIKeyNZLBBWKRFWAHOK-FZIVYBEDSA-N
MW353.42 g/mol
LogP0.52
Rot. Bonds6

About N-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 1082705) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID1082705
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC NameN-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC[C@@H](C)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)cc1
InChIInChI=1S/C18H27NO6/c1-4-10(2)12-5-7-13(8-6-12)24-18-15(19-11(3)21)17(23)16(22)14(9-20)25-18/h5-8,10,14-18,20,22-23H,4,9H2,1-3H3,(H,19,21)/t10-,14+,15+,16-,17-,18+/m1/s1
InChIKeyNZLBBWKRFWAHOK-FZIVYBEDSA-N
XLogP0.52
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R,4R,5S,6R)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7082695
N-[(2R,3R,4R,5S,6R)-2-[4-[(2S)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163060168
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
N-[(2R,3R,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277
4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129408718
4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 174012693

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 1082705) is N-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC[C@@H](C)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is NZLBBWKRFWAHOK-FZIVYBEDSA-N. The full InChI is InChI=1S/C18H27NO6/c1-4-10(2)12-5-7-13(8-6-12)24-18-15(19-11(3)21)17(23)16(22)14(9-20)25-18/h5-8,10,14-18,20,22-23H,4,9H2,1-3H3,(H,19,21)/t10-,14+,15+,16-,17-,18+/m1/s1.
What are the key properties of N-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 353.42 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 1082705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).