N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide

C10H17NO6 — CID 146676901

IUPACN-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1[C@@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H17NO6/c1-5(13)11(2)6-7(14)8(15)10(3-12)4-16-9(6)17-10/h6-9,12,14-15H,3-4H2,1-2H3/t6-,7-,8-,9-,10+/m1/s1
InChIKeyMDJSSRKTJHGHHD-IGORNWKESA-N
MW247.25 g/mol
LogP-2.33
Rot. Bonds2

About N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide

N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide (PubChem CID 146676901) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide
PubChem CID146676901
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC NameN-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1[C@@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H17NO6/c1-5(13)11(2)6-7(14)8(15)10(3-12)4-16-9(6)17-10/h6-9,12,14-15H,3-4H2,1-2H3/t6-,7-,8-,9-,10+/m1/s1
InChIKeyMDJSSRKTJHGHHD-IGORNWKESA-N
XLogP-2.33
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-2.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide?
The IUPAC name of N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide (CID 146676901) is N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide is CC(=O)N(C)[C@H]1[C@@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide?
The InChIKey is MDJSSRKTJHGHHD-IGORNWKESA-N. The full InChI is InChI=1S/C10H17NO6/c1-5(13)11(2)6-7(14)8(15)10(3-12)4-16-9(6)17-10/h6-9,12,14-15H,3-4H2,1-2H3/t6-,7-,8-,9-,10+/m1/s1.
What are the key properties of N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide?
N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide has a molecular weight of 247.25 g/mol, XLogP of -2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide is sourced from PubChem (CID 146676901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).