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

C17H28O5 — CID 21351530

IUPACmethyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
SMILESCCC1OC(CC)C2C3OC(CC3C(C)(O)CC(=O)OC)C12
InChIInChI=1S/C17H28O5/c1-5-10-14-12-7-9(17(3,19)8-13(18)20-4)16(22-12)15(14)11(6-2)21-10/h9-12,14-16,19H,5-8H2,1-4H3
InChIKeyAGTQZKVMJWSKDD-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.91
Rot. Bonds5

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

methyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate (PubChem CID 21351530) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
PubChem CID21351530
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namemethyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
SMILESCCC1OC(CC)C2C3OC(CC3C(C)(O)CC(=O)OC)C12
InChIInChI=1S/C17H28O5/c1-5-10-14-12-7-9(17(3,19)8-13(18)20-4)16(22-12)15(14)11(6-2)21-10/h9-12,14-16,19H,5-8H2,1-4H3
InChIKeyAGTQZKVMJWSKDD-UHFFFAOYSA-N
XLogP1.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate 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
7-Oxabicyclo(2.2.1)heptane-2,3,5-tricarboxylic acid, 5-ethyl ester, (2-exo,3-exo,5-endo)-
CID 198725
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
5-Ethoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 44265032
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
4-Fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 118231097

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
The IUPAC name of methyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate (CID 21351530) is methyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate.
What is the SMILES notation for methyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
The canonical SMILES for methyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate is CCC1OC(CC)C2C3OC(CC3C(C)(O)CC(=O)OC)C12.
What is the InChIKey of methyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
The InChIKey is AGTQZKVMJWSKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-5-10-14-12-7-9(17(3,19)8-13(18)20-4)16(22-12)15(14)11(6-2)21-10/h9-12,14-16,19H,5-8H2,1-4H3.
What are the key properties of methyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
methyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate has a molecular weight of 312.41 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate is sourced from PubChem (CID 21351530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).