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

C17H28O5 — CID 21351531

IUPACmethyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
SMILESCCC1OC(CC)C2C3OC(CC3CC(O)CC(=O)OC)C12
InChIInChI=1S/C17H28O5/c1-4-11-15-13-7-9(6-10(18)8-14(19)20-3)17(22-13)16(15)12(5-2)21-11/h9-13,15-18H,4-8H2,1-3H3
InChIKeyICXJZLMXOOKNOC-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.91
Rot. Bonds6

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

methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate (PubChem CID 21351531) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
PubChem CID21351531
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namemethyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
SMILESCCC1OC(CC)C2C3OC(CC3CC(O)CC(=O)OC)C12
InChIInChI=1S/C17H28O5/c1-4-11-15-13-7-9(6-10(18)8-14(19)20-3)17(22-13)16(15)12(5-2)21-11/h9-13,15-18H,4-8H2,1-3H3
InChIKeyICXJZLMXOOKNOC-UHFFFAOYSA-N
XLogP1.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate with MolForge

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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-hydroxybutanoate?
The IUPAC name of methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate (CID 21351531) is methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate.
What is the SMILES notation for methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
The canonical SMILES for methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate is CCC1OC(CC)C2C3OC(CC3CC(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-hydroxybutanoate?
The InChIKey is ICXJZLMXOOKNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-11-15-13-7-9(6-10(18)8-14(19)20-3)17(22-13)16(15)12(5-2)21-11/h9-13,15-18H,4-8H2,1-3H3.
What are the key properties of methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
methyl 4-(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, 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-hydroxybutanoate is sourced from PubChem (CID 21351531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).