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

C18H30O5 — CID 21351526

IUPACmethyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate
SMILESCCC1OC(CC)C2C3OC(CC3CC(C)(O)CC(=O)OC)C12
InChIInChI=1S/C18H30O5/c1-5-11-15-13-7-10(8-18(3,20)9-14(19)21-4)17(23-13)16(15)12(6-2)22-11/h10-13,15-17,20H,5-9H2,1-4H3
InChIKeyVJXAQLDZPBLGOW-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.30
Rot. Bonds6

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

methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate (PubChem CID 21351526) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate
PubChem CID21351526
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Namemethyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate
SMILESCCC1OC(CC)C2C3OC(CC3CC(C)(O)CC(=O)OC)C12
InChIInChI=1S/C18H30O5/c1-5-11-15-13-7-10(8-18(3,20)9-14(19)21-4)17(23-13)16(15)12(6-2)22-11/h10-13,15-17,20H,5-9H2,1-4H3
InChIKeyVJXAQLDZPBLGOW-UHFFFAOYSA-N
XLogP2.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

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 methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate?
The IUPAC name of methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate (CID 21351526) is methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate?
The canonical SMILES for methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate is CCC1OC(CC)C2C3OC(CC3CC(C)(O)CC(=O)OC)C12.
What is the InChIKey of methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate?
The InChIKey is VJXAQLDZPBLGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-5-11-15-13-7-10(8-18(3,20)9-14(19)21-4)17(23-13)16(15)12(6-2)22-11/h10-13,15-17,20H,5-9H2,1-4H3.
What are the key properties of methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate?
methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate has a molecular weight of 326.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 21351526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).