(1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

C24H38O6 — CID 21351539

IUPAC(1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3OC(CC3C(CC(=O)OC3(CC)CCCC3)OC(C)=O)C12
InChIInChI=1S/C24H38O6/c1-5-16-21-19-12-15(23(29-19)22(21)17(6-2)28-16)18(27-14(4)25)13-20(26)30-24(7-3)10-8-9-11-24/h15-19,21-23H,5-13H2,1-4H3
InChIKeyJTHZARNGVVSZFD-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.18
Rot. Bonds8

About (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

(1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (PubChem CID 21351539) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
PubChem CID21351539
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name(1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3OC(CC3C(CC(=O)OC3(CC)CCCC3)OC(C)=O)C12
InChIInChI=1S/C24H38O6/c1-5-16-21-19-12-15(23(29-19)22(21)17(6-2)28-16)18(27-14(4)25)13-20(26)30-24(7-3)10-8-9-11-24/h15-19,21-23H,5-13H2,1-4H3
InChIKeyJTHZARNGVVSZFD-UHFFFAOYSA-N
XLogP4.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The IUPAC name of (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (CID 21351539) is (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The canonical SMILES for (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is CCC1OC(CC)C2C3OC(CC3C(CC(=O)OC3(CC)CCCC3)OC(C)=O)C12.
What is the InChIKey of (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The InChIKey is JTHZARNGVVSZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-5-16-21-19-12-15(23(29-19)22(21)17(6-2)28-16)18(27-14(4)25)13-20(26)30-24(7-3)10-8-9-11-24/h15-19,21-23H,5-13H2,1-4H3.
What are the key properties of (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
(1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate has a molecular weight of 422.56 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is sourced from PubChem (CID 21351539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).