(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate

C24H38O5 — CID 21351528

IUPAC(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
SMILESCCC1OC(CC)C2C3OC(CC3CC(O)CC(=O)OC3(C)CC4CCC3C4)C12
InChIInChI=1S/C24H38O5/c1-4-17-21-19-10-14(23(28-19)22(21)18(5-2)27-17)9-16(25)11-20(26)29-24(3)12-13-6-7-15(24)8-13/h13-19,21-23,25H,4-12H2,1-3H3
InChIKeyRJRUJYPJXGICFH-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.86
Rot. Bonds7

About (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate

(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate (PubChem CID 21351528) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4,10-dioxatricyclo[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-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
PubChem CID21351528
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
SMILESCCC1OC(CC)C2C3OC(CC3CC(O)CC(=O)OC3(C)CC4CCC3C4)C12
InChIInChI=1S/C24H38O5/c1-4-17-21-19-10-14(23(28-19)22(21)18(5-2)27-17)9-16(25)11-20(26)29-24(3)12-13-6-7-15(24)8-13/h13-19,21-23,25H,4-12H2,1-3H3
InChIKeyRJRUJYPJXGICFH-UHFFFAOYSA-N
XLogP3.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate with MolForge

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Related Compounds

(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336219
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 18336223
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336224
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate
CID 20743838
(1-Propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
CID 20771719
(1-Ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate
CID 20771721
(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
(2-Methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate
CID 21351488
(1-Cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate
CID 21351525
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

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4,10-dioxatricyclo[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-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate (CID 21351528) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4,10-dioxatricyclo[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-4,10-dioxatricyclo[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-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate is CCC1OC(CC)C2C3OC(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-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
The InChIKey is RJRUJYPJXGICFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-4-17-21-19-10-14(23(28-19)22(21)18(5-2)27-17)9-16(25)11-20(26)29-24(3)12-13-6-7-15(24)8-13/h13-19,21-23,25H,4-12H2,1-3H3.
What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate has a molecular weight of 406.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate is sourced from PubChem (CID 21351528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).