oxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate

C19H30O5 — CID 21351552

IUPACoxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate
SMILESCCC1OC(CC)C2C3OC(CC3CC(=O)OC3CCCCO3)C12
InChIInChI=1S/C19H30O5/c1-3-12-17-14-9-11(19(23-14)18(17)13(4-2)22-12)10-15(20)24-16-7-5-6-8-21-16/h11-14,16-19H,3-10H2,1-2H3
InChIKeyKMQYYKXGHNXKHY-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.05
Rot. Bonds5

About oxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate

oxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate (PubChem CID 21351552) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is oxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate.

Molecular Properties

Compound Nameoxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate
PubChem CID21351552
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Nameoxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate
SMILESCCC1OC(CC)C2C3OC(CC3CC(=O)OC3CCCCO3)C12
InChIInChI=1S/C19H30O5/c1-3-12-17-14-9-11(19(23-14)18(17)13(4-2)22-12)10-15(20)24-16-7-5-6-8-21-16/h11-14,16-19H,3-10H2,1-2H3
InChIKeyKMQYYKXGHNXKHY-UHFFFAOYSA-N
XLogP3.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze oxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate?
The IUPAC name of oxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate (CID 21351552) is oxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate.
What is the SMILES notation for oxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate?
The canonical SMILES for oxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate is CCC1OC(CC)C2C3OC(CC3CC(=O)OC3CCCCO3)C12.
What is the InChIKey of oxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate?
The InChIKey is KMQYYKXGHNXKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-3-12-17-14-9-11(19(23-14)18(17)13(4-2)22-12)10-15(20)24-16-7-5-6-8-21-16/h11-14,16-19H,3-10H2,1-2H3.
What are the key properties of oxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate?
oxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate has a molecular weight of 338.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)acetate is sourced from PubChem (CID 21351552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).