ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate

C19H35NO8 — CID 54189846

IUPACethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
SMILESCCOC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C19H35NO8/c1-3-26-15(23)10-8-6-4-5-7-9-11-27-19-16(20-13(2)22)18(25)17(24)14(12-21)28-19/h14,16-19,21,24-25H,3-12H2,1-2H3,(H,20,22)/t14-,16-,17-,18-,19-/m1/s1
InChIKeyPHSYRKVTVRCLAD-WSIUPNEHSA-N
MW405.49 g/mol
LogP0.24
Rot. Bonds13

About ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate

ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate (PubChem CID 54189846) has the molecular formula C19H35NO8 and a molecular weight of 405.49 g/mol. Its IUPAC name is ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate.

Molecular Properties

Compound Nameethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
PubChem CID54189846
Molecular FormulaC19H35NO8
Molecular Weight405.49 g/mol
Exact Mass405.24
IUPAC Nameethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
SMILESCCOC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C19H35NO8/c1-3-26-15(23)10-8-6-4-5-7-9-11-27-19-16(20-13(2)22)18(25)17(24)14(12-21)28-19/h14,16-19,21,24-25H,3-12H2,1-2H3,(H,20,22)/t14-,16-,17-,18-,19-/m1/s1
InChIKeyPHSYRKVTVRCLAD-WSIUPNEHSA-N
XLogP0.24
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
N-[(2R,3R,4R,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101053297
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
CID 88953091
N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide
CID 163863369
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 102010240
5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(propanoylamino)propyl]pentanamide
CID 155804468
N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide
CID 170539960
N-[(2S,3S,4R,5S,6R)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68989394
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789

Frequently Asked Questions

What is the IUPAC name of ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?
The IUPAC name of ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate (CID 54189846) is ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate.
What is the SMILES notation for ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?
The canonical SMILES for ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate is CCOC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?
The InChIKey is PHSYRKVTVRCLAD-WSIUPNEHSA-N. The full InChI is InChI=1S/C19H35NO8/c1-3-26-15(23)10-8-6-4-5-7-9-11-27-19-16(20-13(2)22)18(25)17(24)14(12-21)28-19/h14,16-19,21,24-25H,3-12H2,1-2H3,(H,20,22)/t14-,16-,17-,18-,19-/m1/s1.
What are the key properties of ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?
ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate has a molecular weight of 405.49 g/mol, XLogP of 0.24, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate is sourced from PubChem (CID 54189846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).