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

C17H28O5 — CID 21351527

IUPAC4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoic acid
SMILESCCC1OC(CC)C2C3OC(CC3CC(C)(O)CC(=O)O)C12
InChIInChI=1S/C17H28O5/c1-4-10-14-12-6-9(7-17(3,20)8-13(18)19)16(22-12)15(14)11(5-2)21-10/h9-12,14-16,20H,4-8H2,1-3H3,(H,18,19)
InChIKeyMQJIPAYJYDEUNQ-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.21
Rot. Bonds6

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

4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoic acid (PubChem CID 21351527) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoic acid
PubChem CID21351527
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoic acid
SMILESCCC1OC(CC)C2C3OC(CC3CC(C)(O)CC(=O)O)C12
InChIInChI=1S/C17H28O5/c1-4-10-14-12-6-9(7-17(3,20)8-13(18)19)16(22-12)15(14)11(5-2)21-10/h9-12,14-16,20H,4-8H2,1-3H3,(H,18,19)
InChIKeyMQJIPAYJYDEUNQ-UHFFFAOYSA-N
XLogP2.21
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.21
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-hydroxy-3-methylbutanoic acid with MolForge

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Related Compounds

(6-Methyl-5-oxo-4,10-dioxatricyclo[5.2.1.0~2,6~]dec-1-yl)methyl pivalate
CID 4135980
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
4-Oxo-3,10-dioxatricyclo[5.2.1.0,1,5]decane-6-carboxylic acid
CID 3600597
(1r,2s,3r,4s,5s)-5-(Propoxymethyl)-7-Oxabicyclo[2.2.1]heptane-2,3-Dicarboxylic Acid
CID 118987232
(1,3-dioxohexahydro-4,7-epoxy-2-benzofuran-4(1H)-yl)methyl acetate
CID 297175
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
1-(Acetyloxymethyl)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 297156
7-(Hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 4231778

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-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoic acid (CID 21351527) is 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoic acid is CCC1OC(CC)C2C3OC(CC3CC(C)(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-hydroxy-3-methylbutanoic acid?
The InChIKey is MQJIPAYJYDEUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-10-14-12-6-9(7-17(3,20)8-13(18)19)16(22-12)15(14)11(5-2)21-10/h9-12,14-16,20H,4-8H2,1-3H3,(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-hydroxy-3-methylbutanoic acid?
4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoic acid has a molecular weight of 312.41 g/mol, XLogP of 2.21, 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-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 21351527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).