N-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide

C14H25NO6 — CID 163850772

IUPACN-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide
SMILESCCCCOC1C(NC(C)=O)C(O)C(O)C(CO)C2OC21
InChIInChI=1S/C14H25NO6/c1-3-4-5-20-13-9(15-7(2)17)11(19)10(18)8(6-16)12-14(13)21-12/h8-14,16,18-19H,3-6H2,1-2H3,(H,15,17)
InChIKeyOUDSZPQARZPLCS-UHFFFAOYSA-N
MW303.36 g/mol
LogP-1.21
Rot. Bonds6

About N-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide

N-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide (PubChem CID 163850772) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide
PubChem CID163850772
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC NameN-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide
SMILESCCCCOC1C(NC(C)=O)C(O)C(O)C(CO)C2OC21
InChIInChI=1S/C14H25NO6/c1-3-4-5-20-13-9(15-7(2)17)11(19)10(18)8(6-16)12-14(13)21-12/h8-14,16,18-19H,3-6H2,1-2H3,(H,15,17)
InChIKeyOUDSZPQARZPLCS-UHFFFAOYSA-N
XLogP-1.21
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
N-[2-butoxy-5-hydroxy-6-(hydroxymethyl)-4-methylpiperidin-3-yl]acetamide
CID 90799473
N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide
CID 54765523
N-[(2R,3S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 124914572
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 102010240
N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 163304490
N-(3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide
CID 130023825
ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 54189846
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789

Frequently Asked Questions

What is the IUPAC name of N-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide?
The IUPAC name of N-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide (CID 163850772) is N-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide.
What is the SMILES notation for N-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide?
The canonical SMILES for N-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide is CCCCOC1C(NC(C)=O)C(O)C(O)C(CO)C2OC21.
What is the InChIKey of N-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide?
The InChIKey is OUDSZPQARZPLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6/c1-3-4-5-20-13-9(15-7(2)17)11(19)10(18)8(6-16)12-14(13)21-12/h8-14,16,18-19H,3-6H2,1-2H3,(H,15,17).
What are the key properties of N-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide?
N-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide has a molecular weight of 303.36 g/mol, XLogP of -1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-8-oxabicyclo[5.1.0]octan-3-yl]acetamide is sourced from PubChem (CID 163850772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).