5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid

C15H27NO9 — CID 167641492

IUPAC5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid
SMILESCC1C(OCCCCC(=O)O)OC(COC(=O)NCCO)C(O)C1O
InChIInChI=1S/C15H27NO9/c1-9-12(20)13(21)10(8-24-15(22)16-5-6-17)25-14(9)23-7-3-2-4-11(18)19/h9-10,12-14,17,20-21H,2-8H2,1H3,(H,16,22)(H,18,19)
InChIKeyGUKBWCCIDCBVFW-UHFFFAOYSA-N
MW365.38 g/mol
LogP-0.94
Rot. Bonds10

About 5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid

5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid (PubChem CID 167641492) has the molecular formula C15H27NO9 and a molecular weight of 365.38 g/mol. Its IUPAC name is 5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid.

Molecular Properties

Compound Name5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid
PubChem CID167641492
Molecular FormulaC15H27NO9
Molecular Weight365.38 g/mol
Exact Mass365.17
IUPAC Name5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid
SMILESCC1C(OCCCCC(=O)O)OC(COC(=O)NCCO)C(O)C1O
InChIInChI=1S/C15H27NO9/c1-9-12(20)13(21)10(8-24-15(22)16-5-6-17)25-14(9)23-7-3-2-4-11(18)19/h9-10,12-14,17,20-21H,2-8H2,1H3,(H,16,22)(H,18,19)
InChIKeyGUKBWCCIDCBVFW-UHFFFAOYSA-N
XLogP-0.94
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 121274349
methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate
CID 162021489
4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 54212773
4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 118348546
10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid
CID 158748790
6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-propan-2-yloxyhexyl)hexanamide
CID 121310105
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821
4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide
CID 130196068
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
CID 98140406
N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide
CID 159920219
6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoic acid
CID 171563839

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid?
The IUPAC name of 5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid (CID 167641492) is 5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid.
What is the SMILES notation for 5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid?
The canonical SMILES for 5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid is CC1C(OCCCCC(=O)O)OC(COC(=O)NCCO)C(O)C1O.
What is the InChIKey of 5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid?
The InChIKey is GUKBWCCIDCBVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO9/c1-9-12(20)13(21)10(8-24-15(22)16-5-6-17)25-14(9)23-7-3-2-4-11(18)19/h9-10,12-14,17,20-21H,2-8H2,1H3,(H,16,22)(H,18,19).
What are the key properties of 5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid?
5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid has a molecular weight of 365.38 g/mol, XLogP of -0.94, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid is sourced from PubChem (CID 167641492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).