3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C18H32O8 — CID 59955753

IUPAC3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(O)(OCCCCCO)OCCCCCO
InChIInChI=1S/C18H32O8/c19-9-3-1-5-11-24-18(23,25-12-6-2-4-10-20)16-14-8-7-13(26-14)15(16)17(21)22/h13-16,19-20,23H,1-12H2,(H,21,22)
InChIKeyVIZQXIFJLJQFNT-UHFFFAOYSA-N
MW376.45 g/mol
LogP0.87
Rot. Bonds14

About 3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 59955753) has the molecular formula C18H32O8 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID59955753
Molecular FormulaC18H32O8
Molecular Weight376.45 g/mol
Exact Mass376.21
IUPAC Name3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(O)(OCCCCCO)OCCCCCO
InChIInChI=1S/C18H32O8/c19-9-3-1-5-11-24-18(23,25-12-6-2-4-10-20)16-14-8-7-13(26-14)15(16)17(21)22/h13-16,19-20,23H,1-12H2,(H,21,22)
InChIKeyVIZQXIFJLJQFNT-UHFFFAOYSA-N
XLogP0.87
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99962491
(1R,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98115616
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 149054269
3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 160738868
didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593925
ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101310531
(1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98061043
dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593923
6-oxabicyclo[3.1.1]heptane-7-carboxylic acid
CID 142745301
(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351997
3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845992

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 59955753) is 3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(O2)C1C(O)(OCCCCCO)OCCCCCO.
What is the InChIKey of 3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VIZQXIFJLJQFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O8/c19-9-3-1-5-11-24-18(23,25-12-6-2-4-10-20)16-14-8-7-13(26-14)15(16)17(21)22/h13-16,19-20,23H,1-12H2,(H,21,22).
What are the key properties of 3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 376.45 g/mol, XLogP of 0.87, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 59955753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).