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

C15H27NO6 — CID 146676897

IUPACN-[(1S,2R,3R,4R,5R)-1-(hexoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
SMILESCCCCCCOC[C@@]12CO[C@H](O1)[C@H](NC(C)=O)[C@@H](O)[C@H]2O
InChIInChI=1S/C15H27NO6/c1-3-4-5-6-7-20-8-15-9-21-14(22-15)11(16-10(2)17)12(18)13(15)19/h11-14,18-19H,3-9H2,1-2H3,(H,16,17)/t11-,12-,13-,14-,15+/m1/s1
InChIKeyIWWKUYXRZZEIJJ-RYPNDVFKSA-N
MW317.38 g/mol
LogP-0.06
Rot. Bonds8

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

N-[(1S,2R,3R,4R,5R)-1-(hexoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (PubChem CID 146676897) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is N-[(1S,2R,3R,4R,5R)-1-(hexoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3R,4R,5R)-1-(hexoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
PubChem CID146676897
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC NameN-[(1S,2R,3R,4R,5R)-1-(hexoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
SMILESCCCCCCOC[C@@]12CO[C@H](O1)[C@H](NC(C)=O)[C@@H](O)[C@H]2O
InChIInChI=1S/C15H27NO6/c1-3-4-5-6-7-20-8-15-9-21-14(22-15)11(16-10(2)17)12(18)13(15)19/h11-14,18-19H,3-9H2,1-2H3,(H,16,17)/t11-,12-,13-,14-,15+/m1/s1
InChIKeyIWWKUYXRZZEIJJ-RYPNDVFKSA-N
XLogP-0.06
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 5-0.06
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)-1-(hexoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The IUPAC name of N-[(1S,2R,3R,4R,5R)-1-(hexoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (CID 146676897) is N-[(1S,2R,3R,4R,5R)-1-(hexoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide.
What is the SMILES notation for N-[(1S,2R,3R,4R,5R)-1-(hexoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The canonical SMILES for N-[(1S,2R,3R,4R,5R)-1-(hexoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide is CCCCCCOC[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)-1-(hexoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The InChIKey is IWWKUYXRZZEIJJ-RYPNDVFKSA-N. The full InChI is InChI=1S/C15H27NO6/c1-3-4-5-6-7-20-8-15-9-21-14(22-15)11(16-10(2)17)12(18)13(15)19/h11-14,18-19H,3-9H2,1-2H3,(H,16,17)/t11-,12-,13-,14-,15+/m1/s1.
What are the key properties of N-[(1S,2R,3R,4R,5R)-1-(hexoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
N-[(1S,2R,3R,4R,5R)-1-(hexoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide has a molecular weight of 317.38 g/mol, XLogP of -0.06, 8 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)-1-(hexoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide is sourced from PubChem (CID 146676897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).