(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate

C25H40O4 — CID 20771734

IUPAC(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
SMILESCCC1OC(CC)C2C3CC(CC3CC(O)CC(=O)OC3(C)CC4CCC3C4)C12
InChIInChI=1S/C25H40O4/c1-4-20-23-16-9-15(19(11-16)24(23)21(5-2)28-20)10-18(26)12-22(27)29-25(3)13-14-6-7-17(25)8-14/h14-21,23-24,26H,4-13H2,1-3H3
InChIKeyIYFIMEBITRMTEI-UHFFFAOYSA-N
MW404.59 g/mol
LogP4.73
Rot. Bonds7

About (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate

(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate (PubChem CID 20771734) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
PubChem CID20771734
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
SMILESCCC1OC(CC)C2C3CC(CC3CC(O)CC(=O)OC3(C)CC4CCC3C4)C12
InChIInChI=1S/C25H40O4/c1-4-20-23-16-9-15(19(11-16)24(23)21(5-2)28-20)10-18(26)12-22(27)29-25(3)13-14-6-7-17(25)8-14/h14-21,23-24,26H,4-13H2,1-3H3
InChIKeyIYFIMEBITRMTEI-UHFFFAOYSA-N
XLogP4.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate 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 (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
The IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate (CID 20771734) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate.
What is the SMILES notation for (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
The canonical SMILES for (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate is CCC1OC(CC)C2C3CC(CC3CC(O)CC(=O)OC3(C)CC4CCC3C4)C12.
What is the InChIKey of (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
The InChIKey is IYFIMEBITRMTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-4-20-23-16-9-15(19(11-16)24(23)21(5-2)28-20)10-18(26)12-22(27)29-25(3)13-14-6-7-17(25)8-14/h14-21,23-24,26H,4-13H2,1-3H3.
What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate has a molecular weight of 404.59 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate is sourced from PubChem (CID 20771734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).