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

C20H32O6 — CID 21351546

IUPAC3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoic acid
SMILESCCC1OC(CC)C2C3OC(CC3C(CC(=O)O)OC3CCCCO3)C12
InChIInChI=1S/C20H32O6/c1-3-12-18-15-9-11(20(26-15)19(18)13(4-2)24-12)14(10-16(21)22)25-17-7-5-6-8-23-17/h11-15,17-20H,3-10H2,1-2H3,(H,21,22)
InChIKeyLNNHWYVAWREXFB-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.98
Rot. Bonds7

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

3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoic acid (PubChem CID 21351546) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoic acid.

Molecular Properties

Compound Name3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoic acid
PubChem CID21351546
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoic acid
SMILESCCC1OC(CC)C2C3OC(CC3C(CC(=O)O)OC3CCCCO3)C12
InChIInChI=1S/C20H32O6/c1-3-12-18-15-9-11(20(26-15)19(18)13(4-2)24-12)14(10-16(21)22)25-17-7-5-6-8-23-17/h11-15,17-20H,3-10H2,1-2H3,(H,21,22)
InChIKeyLNNHWYVAWREXFB-UHFFFAOYSA-N
XLogP2.98
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate
CID 21351526
4-(3,5-Diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoic acid
CID 21351527
(1-Propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
CID 21351529
Methyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
CID 21351530
Methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
CID 21351531
3-(3,5-Diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid
CID 21351532
4-(3,5-Diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid
CID 21351533
3-(3,5-Diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid
CID 21351534
(1-Ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate
CID 21351537
(1-Ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
CID 21351538
(1-Ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
CID 21351539
Propan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
CID 21351542

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoic acid?
The IUPAC name of 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoic acid (CID 21351546) is 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoic acid.
What is the SMILES notation for 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoic acid?
The canonical SMILES for 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoic acid is CCC1OC(CC)C2C3OC(CC3C(CC(=O)O)OC3CCCCO3)C12.
What is the InChIKey of 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoic acid?
The InChIKey is LNNHWYVAWREXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6/c1-3-12-18-15-9-11(20(26-15)19(18)13(4-2)24-12)14(10-16(21)22)25-17-7-5-6-8-23-17/h11-15,17-20H,3-10H2,1-2H3,(H,21,22).
What are the key properties of 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoic acid?
3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoic acid has a molecular weight of 368.47 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoic acid is sourced from PubChem (CID 21351546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).