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

C12H21NO6 — CID 146676893

IUPACN-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(propoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
SMILESCCCOC[C@@]12CO[C@H](O1)[C@H](NC(C)=O)[C@@H](O)[C@H]2O
InChIInChI=1S/C12H21NO6/c1-3-4-17-5-12-6-18-11(19-12)8(13-7(2)14)9(15)10(12)16/h8-11,15-16H,3-6H2,1-2H3,(H,13,14)/t8-,9-,10-,11-,12+/m1/s1
InChIKeyMCRXWZGKIYKWFC-OOCWMUITSA-N
MW275.30 g/mol
LogP-1.24
Rot. Bonds5

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

N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(propoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (PubChem CID 146676893) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(propoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(propoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
PubChem CID146676893
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC NameN-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(propoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
SMILESCCCOC[C@@]12CO[C@H](O1)[C@H](NC(C)=O)[C@@H](O)[C@H]2O
InChIInChI=1S/C12H21NO6/c1-3-4-17-5-12-6-18-11(19-12)8(13-7(2)14)9(15)10(12)16/h8-11,15-16H,3-6H2,1-2H3,(H,13,14)/t8-,9-,10-,11-,12+/m1/s1
InChIKeyMCRXWZGKIYKWFC-OOCWMUITSA-N
XLogP-1.24
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(propoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The IUPAC name of N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(propoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (CID 146676893) is N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(propoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide.
What is the SMILES notation for N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(propoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The canonical SMILES for N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(propoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide is CCCOC[C@@]12CO[C@H](O1)[C@H](NC(C)=O)[C@@H](O)[C@H]2O.
What is the InChIKey of N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(propoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The InChIKey is MCRXWZGKIYKWFC-OOCWMUITSA-N. The full InChI is InChI=1S/C12H21NO6/c1-3-4-17-5-12-6-18-11(19-12)8(13-7(2)14)9(15)10(12)16/h8-11,15-16H,3-6H2,1-2H3,(H,13,14)/t8-,9-,10-,11-,12+/m1/s1.
What are the key properties of N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(propoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(propoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide has a molecular weight of 275.30 g/mol, XLogP of -1.24, 5 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-(propoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide is sourced from PubChem (CID 146676893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).