3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C18H31NO9 — CID 166704046

IUPAC3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(=O)N[C@@H]1CC[C@]2(COCCOCCOCCOCCC(=O)O)CO[C@H]1O2
InChIInChI=1S/C18H31NO9/c1-14(20)19-15-2-4-18(13-27-17(15)28-18)12-26-11-10-25-9-8-24-7-6-23-5-3-16(21)22/h15,17H,2-13H2,1H3,(H,19,20)(H,21,22)/t15-,17+,18+/m1/s1
InChIKeyQWROXHXVDVDXMU-NJAFHUGGSA-N
MW405.44 g/mol
LogP-0.06
Rot. Bonds15

About 3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 166704046) has the molecular formula C18H31NO9 and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID166704046
Molecular FormulaC18H31NO9
Molecular Weight405.44 g/mol
Exact Mass405.20
IUPAC Name3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(=O)N[C@@H]1CC[C@]2(COCCOCCOCCOCCC(=O)O)CO[C@H]1O2
InChIInChI=1S/C18H31NO9/c1-14(20)19-15-2-4-18(13-27-17(15)28-18)12-26-11-10-25-9-8-24-7-6-23-5-3-16(21)22/h15,17H,2-13H2,1H3,(H,19,20)(H,21,22)/t15-,17+,18+/m1/s1
InChIKeyQWROXHXVDVDXMU-NJAFHUGGSA-N
XLogP-0.06
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
N-[(1S,2R,4R,5S)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxymethyl]-3-(2-hydroxypropan-2-yloxy)-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 158151939
3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59584462
N-[(1S,2R,3R,4R,5S)-1-(butoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 118510871
2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118510852
4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]butanoic acid
CID 75202538
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 71310695
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 91757835
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171819363
N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-[2-[2-[2-[2-(1-hydroxyethylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxymethyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 155274350
3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 172894169
S-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate
CID 118510989

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 166704046) is 3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CC(=O)N[C@@H]1CC[C@]2(COCCOCCOCCOCCC(=O)O)CO[C@H]1O2.
What is the InChIKey of 3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is QWROXHXVDVDXMU-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H31NO9/c1-14(20)19-15-2-4-18(13-27-17(15)28-18)12-26-11-10-25-9-8-24-7-6-23-5-3-16(21)22/h15,17H,2-13H2,1H3,(H,19,20)(H,21,22)/t15-,17+,18+/m1/s1.
What are the key properties of 3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 405.44 g/mol, XLogP of -0.06, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[[(1S,4R,5S)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 166704046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).