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

C21H39NO10 — CID 158151939

IUPACN-[(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
SMILESCC(=O)N[C@@H]1C(OC(C)(C)O)[C@@H](C)[C@]2(COCCOCCOCCOCCO)CO[C@H]1O2
InChIInChI=1S/C21H39NO10/c1-15-18(31-20(3,4)25)17(22-16(2)24)19-30-14-21(15,32-19)13-29-12-11-28-10-9-27-8-7-26-6-5-23/h15,17-19,23,25H,5-14H2,1-4H3,(H,22,24)/t15-,17-,18?,19+,21+/m1/s1
InChIKeyFVFHHWAUAMWYAM-HEJNNNDQSA-N
MW465.54 g/mol
LogP-0.58
Rot. Bonds16

About 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

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 (PubChem CID 158151939) has the molecular formula C21H39NO10 and a molecular weight of 465.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID158151939
Molecular FormulaC21H39NO10
Molecular Weight465.54 g/mol
Exact Mass465.26
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H]1C(OC(C)(C)O)[C@@H](C)[C@]2(COCCOCCOCCOCCO)CO[C@H]1O2
InChIInChI=1S/C21H39NO10/c1-15-18(31-20(3,4)25)17(22-16(2)24)19-30-14-21(15,32-19)13-29-12-11-28-10-9-27-8-7-26-6-5-23/h15,17-19,23,25H,5-14H2,1-4H3,(H,22,24)/t15-,17-,18?,19+,21+/m1/s1
InChIKeyFVFHHWAUAMWYAM-HEJNNNDQSA-N
XLogP-0.58
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H]1C(OC(C)(C)O)[C@@H](C)[C@]2(COCCOCCOCCOCCO)CO[C@H]1O2.
What is the InChIKey of 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?
The InChIKey is FVFHHWAUAMWYAM-HEJNNNDQSA-N. The full InChI is InChI=1S/C21H39NO10/c1-15-18(31-20(3,4)25)17(22-16(2)24)19-30-14-21(15,32-19)13-29-12-11-28-10-9-27-8-7-26-6-5-23/h15,17-19,23,25H,5-14H2,1-4H3,(H,22,24)/t15-,17-,18?,19+,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 465.54 g/mol, XLogP of -0.58, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158151939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).