(1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate

C24H40O5 — CID 21351529

IUPAC(1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
SMILESCCC1OC(CC)C2C3OC(CC3C(C)(O)CC(=O)OC3(C(C)C)CCCC3)C12
InChIInChI=1S/C24H40O5/c1-6-16-20-18-12-15(22(28-18)21(20)17(7-2)27-16)23(5,26)13-19(25)29-24(14(3)4)10-8-9-11-24/h14-18,20-22,26H,6-13H2,1-5H3
InChIKeyWPKDDBKJJGADHA-UHFFFAOYSA-N
MW408.58 g/mol
LogP4.25
Rot. Bonds7

About (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate

(1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate (PubChem CID 21351529) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Name(1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
PubChem CID21351529
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
SMILESCCC1OC(CC)C2C3OC(CC3C(C)(O)CC(=O)OC3(C(C)C)CCCC3)C12
InChIInChI=1S/C24H40O5/c1-6-16-20-18-12-15(22(28-18)21(20)17(7-2)27-16)23(5,26)13-19(25)29-24(14(3)4)10-8-9-11-24/h14-18,20-22,26H,6-13H2,1-5H3
InChIKeyWPKDDBKJJGADHA-UHFFFAOYSA-N
XLogP4.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-Dioxooctahydro-4,7-epoxy-2-benzofuran-5-carboxylic acid
CID 3080111
4-Fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 118231097
(1S*,2R*,3S*,4R*,5R*)-5-Tetradecyloxymethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride
CID 139085000
9,11-Diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione
CID 20743828
(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
3,5-Diethylspiro[4,10-dioxatricyclo[5.2.1.02,6]decane-8,3'-oxolane]-2'-one
CID 21351519
(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
(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
Methyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
CID 21351530

Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
The IUPAC name of (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate (CID 21351529) is (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate.
What is the SMILES notation for (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
The canonical SMILES for (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate is CCC1OC(CC)C2C3OC(CC3C(C)(O)CC(=O)OC3(C(C)C)CCCC3)C12.
What is the InChIKey of (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
The InChIKey is WPKDDBKJJGADHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5/c1-6-16-20-18-12-15(22(28-18)21(20)17(7-2)27-16)23(5,26)13-19(25)29-24(14(3)4)10-8-9-11-24/h14-18,20-22,26H,6-13H2,1-5H3.
What are the key properties of (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
(1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate has a molecular weight of 408.58 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate is sourced from PubChem (CID 21351529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).