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

C10H17NO6 — CID 118510857

IUPACN-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propanamide
SMILESCCC(=O)N[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H17NO6/c1-2-5(13)11-6-7(14)8(15)10(3-12)4-16-9(6)17-10/h6-9,12,14-15H,2-4H2,1H3,(H,11,13)/t6-,7-,8-,9+,10+/m1/s1
InChIKeyJCENXBQNDWKXRA-VFCFLDTKSA-N
MW247.25 g/mol
LogP-2.28
Rot. Bonds3

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

N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propanamide (PubChem CID 118510857) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propanamide
PubChem CID118510857
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC NameN-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propanamide
SMILESCCC(=O)N[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H17NO6/c1-2-5(13)11-6-7(14)8(15)10(3-12)4-16-9(6)17-10/h6-9,12,14-15H,2-4H2,1H3,(H,11,13)/t6-,7-,8-,9+,10+/m1/s1
InChIKeyJCENXBQNDWKXRA-VFCFLDTKSA-N
XLogP-2.28
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-2.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propanamide?
The IUPAC name of N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propanamide (CID 118510857) is N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propanamide.
What is the SMILES notation for N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propanamide?
The canonical SMILES for N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propanamide is CCC(=O)N[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,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propanamide?
The InChIKey is JCENXBQNDWKXRA-VFCFLDTKSA-N. The full InChI is InChI=1S/C10H17NO6/c1-2-5(13)11-6-7(14)8(15)10(3-12)4-16-9(6)17-10/h6-9,12,14-15H,2-4H2,1H3,(H,11,13)/t6-,7-,8-,9+,10+/m1/s1.
What are the key properties of N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propanamide?
N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propanamide has a molecular weight of 247.25 g/mol, XLogP of -2.28, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propanamide is sourced from PubChem (CID 118510857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).