(1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate

C27H44O5 — CID 21351525

IUPAC(1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate
SMILESCCC1OC(CC)C2C3OC(CC3CC(C)(O)CC(=O)OC3(C4CCCC4)CCCC3)C12
InChIInChI=1S/C27H44O5/c1-4-19-23-21-14-17(25(31-21)24(23)20(5-2)30-19)15-26(3,29)16-22(28)32-27(12-8-9-13-27)18-10-6-7-11-18/h17-21,23-25,29H,4-16H2,1-3H3
InChIKeyJFURUUVMANOXGC-UHFFFAOYSA-N
MW448.64 g/mol
LogP5.17
Rot. Bonds8

About (1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate

(1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate (PubChem CID 21351525) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name(1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate
PubChem CID21351525
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name(1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate
SMILESCCC1OC(CC)C2C3OC(CC3CC(C)(O)CC(=O)OC3(C4CCCC4)CCCC3)C12
InChIInChI=1S/C27H44O5/c1-4-19-23-21-14-17(25(31-21)24(23)20(5-2)30-19)15-26(3,29)16-22(28)32-27(12-8-9-13-27)18-10-6-7-11-18/h17-21,23-25,29H,4-16H2,1-3H3
InChIKeyJFURUUVMANOXGC-UHFFFAOYSA-N
XLogP5.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate?
The IUPAC name of (1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate (CID 21351525) is (1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for (1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate?
The canonical SMILES for (1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate is CCC1OC(CC)C2C3OC(CC3CC(C)(O)CC(=O)OC3(C4CCCC4)CCCC3)C12.
What is the InChIKey of (1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate?
The InChIKey is JFURUUVMANOXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5/c1-4-19-23-21-14-17(25(31-21)24(23)20(5-2)30-19)15-26(3,29)16-22(28)32-27(12-8-9-13-27)18-10-6-7-11-18/h17-21,23-25,29H,4-16H2,1-3H3.
What are the key properties of (1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate?
(1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate has a molecular weight of 448.64 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 21351525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).