(4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate

C18H28O5 — CID 58613070

IUPAC(4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate
SMILESCCC(=O)OC1CC2CC1C1C2CC(O)C1OC(=O)C(C)CC
InChIInChI=1S/C18H28O5/c1-4-9(3)18(21)23-17-13(19)8-11-10-6-12(16(11)17)14(7-10)22-15(20)5-2/h9-14,16-17,19H,4-8H2,1-3H3
InChIKeyQWCIDXFZHNIIBP-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.30
Rot. Bonds5

About (4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate

(4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate (PubChem CID 58613070) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate.

Molecular Properties

Compound Name(4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate
PubChem CID58613070
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate
SMILESCCC(=O)OC1CC2CC1C1C2CC(O)C1OC(=O)C(C)CC
InChIInChI=1S/C18H28O5/c1-4-9(3)18(21)23-17-13(19)8-11-10-6-12(16(11)17)14(7-10)22-15(20)5-2/h9-14,16-17,19H,4-8H2,1-3H3
InChIKeyQWCIDXFZHNIIBP-UHFFFAOYSA-N
XLogP2.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate?
The IUPAC name of (4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate (CID 58613070) is (4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate.
What is the SMILES notation for (4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate?
The canonical SMILES for (4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate is CCC(=O)OC1CC2CC1C1C2CC(O)C1OC(=O)C(C)CC.
What is the InChIKey of (4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate?
The InChIKey is QWCIDXFZHNIIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-4-9(3)18(21)23-17-13(19)8-11-10-6-12(16(11)17)14(7-10)22-15(20)5-2/h9-14,16-17,19H,4-8H2,1-3H3.
What are the key properties of (4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate?
(4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate has a molecular weight of 324.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate is sourced from PubChem (CID 58613070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).