N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide

C16H29NO6 — CID 155214539

IUPACN-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide
SMILESCC(=O)CCCCCCC1OC(CO)C(O)C(O)C1NC(C)=O
InChIInChI=1S/C16H29NO6/c1-10(19)7-5-3-4-6-8-12-14(17-11(2)20)16(22)15(21)13(9-18)23-12/h12-16,18,21-22H,3-9H2,1-2H3,(H,17,20)
InChIKeyRXUKEPDFLBQPLE-UHFFFAOYSA-N
MW331.41 g/mol
LogP-0.10
Rot. Bonds9

About N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide (PubChem CID 155214539) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide
PubChem CID155214539
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide
SMILESCC(=O)CCCCCCC1OC(CO)C(O)C(O)C1NC(C)=O
InChIInChI=1S/C16H29NO6/c1-10(19)7-5-3-4-6-8-12-14(17-11(2)20)16(22)15(21)13(9-18)23-12/h12-16,18,21-22H,3-9H2,1-2H3,(H,17,20)
InChIKeyRXUKEPDFLBQPLE-UHFFFAOYSA-N
XLogP-0.10
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxopropyl)oxan-3-yl]acetamide
CID 11379971
N-[(3R,4R,5R,6R)-2-[[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 173295647
N-[2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 20760803
N-[(3R,4R,5R,6R)-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138493410
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)oxan-3-yl]acetamide
CID 148766556
N-[(2S,3R,4R,5R,6R)-2-(2,2-dimethylpropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 169019001
N-[(4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 70930767

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide?
The IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide (CID 155214539) is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide is CC(=O)CCCCCCC1OC(CO)C(O)C(O)C1NC(C)=O.
What is the InChIKey of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide?
The InChIKey is RXUKEPDFLBQPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6/c1-10(19)7-5-3-4-6-8-12-14(17-11(2)20)16(22)15(21)13(9-18)23-12/h12-16,18,21-22H,3-9H2,1-2H3,(H,17,20).
What are the key properties of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide?
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide has a molecular weight of 331.41 g/mol, XLogP of -0.10, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxooctyl)oxan-3-yl]acetamide is sourced from PubChem (CID 155214539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).