4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid

C16H26O5 — CID 21351533

IUPAC4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid
SMILESCCC1OC(CC)C2C3OC(CC3CC(O)CC(=O)O)C12
InChIInChI=1S/C16H26O5/c1-3-10-14-12-6-8(5-9(17)7-13(18)19)16(21-12)15(14)11(4-2)20-10/h8-12,14-17H,3-7H2,1-2H3,(H,18,19)
InChIKeyGPBXKMXHBODYQU-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.82
Rot. Bonds6

About 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid

4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid (PubChem CID 21351533) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid
PubChem CID21351533
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid
SMILESCCC1OC(CC)C2C3OC(CC3CC(O)CC(=O)O)C12
InChIInChI=1S/C16H26O5/c1-3-10-14-12-6-8(5-9(17)7-13(18)19)16(21-12)15(14)11(4-2)20-10/h8-12,14-17H,3-7H2,1-2H3,(H,18,19)
InChIKeyGPBXKMXHBODYQU-UHFFFAOYSA-N
XLogP1.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid with MolForge

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Related Compounds

1,3-Dioxooctahydro-4,7-epoxy-2-benzofuran-5-carboxylic acid
CID 3080111
[(1S,2R,6S,7R,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-cyclohexylbutanoate
CID 44263953
Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzofuran-5-carboxylate
CID 3080109
(1r,2s,3r,4s,5s)-5-(Propoxymethyl)-7-Oxabicyclo[2.2.1]heptane-2,3-Dicarboxylic Acid
CID 118987232
8-(Cyclohexyloxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 44297106
(3,5-Dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl acetate
CID 44297108
(1S*,2R*,3S*,4R*,5R*)-5-Tetradecyloxymethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride
CID 139085000
7-(Hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 4231778
(1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 76764610
(5-Methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 13374043
(1R,2S,6S,7S)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 18650463
7-[3-(2-Hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 20205889

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid?
The IUPAC name of 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid (CID 21351533) is 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid is CCC1OC(CC)C2C3OC(CC3CC(O)CC(=O)O)C12.
What is the InChIKey of 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid?
The InChIKey is GPBXKMXHBODYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-3-10-14-12-6-8(5-9(17)7-13(18)19)16(21-12)15(14)11(4-2)20-10/h8-12,14-17H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid?
4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid is sourced from PubChem (CID 21351533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).