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

C25H40O5 — CID 20771723

IUPAC(1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3CC(CC3C(CC(=O)OC3(CC)CCCC3)OC(C)=O)C12
InChIInChI=1S/C25H40O5/c1-5-19-23-16-12-17(18(13-16)24(23)20(6-2)29-19)21(28-15(4)26)14-22(27)30-25(7-3)10-8-9-11-25/h16-21,23-24H,5-14H2,1-4H3
InChIKeyBTFHTBXLVVNVFU-UHFFFAOYSA-N
MW420.59 g/mol
LogP5.05
Rot. Bonds8

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

(1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (PubChem CID 20771723) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
PubChem CID20771723
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3CC(CC3C(CC(=O)OC3(CC)CCCC3)OC(C)=O)C12
InChIInChI=1S/C25H40O5/c1-5-19-23-16-12-17(18(13-16)24(23)20(6-2)29-19)21(28-15(4)26)14-22(27)30-25(7-3)10-8-9-11-25/h16-21,23-24H,5-14H2,1-4H3
InChIKeyBTFHTBXLVVNVFU-UHFFFAOYSA-N
XLogP5.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-Methylcyclopentyl) 2-methyl-3-[4-[3-methyl-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(2,2,2-trifluoroacetyl)oxypropyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate
CID 89667506
[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336293
[1-(2-Bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18684321
[1-(2-Bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
CID 18684324
Tert-butyl 3-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxypropanoate
CID 18684353
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate
CID 20587132
2-Cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 20587133
(1-Cyclohexylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 20587134
3-Methylpentan-3-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 20587135
(1-Ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 20587136
2-(2-Bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 20587137
Tert-butyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
CID 20587139

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The IUPAC name of (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (CID 20771723) is (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The canonical SMILES for (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is CCC1OC(CC)C2C3CC(CC3C(CC(=O)OC3(CC)CCCC3)OC(C)=O)C12.
What is the InChIKey of (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The InChIKey is BTFHTBXLVVNVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-5-19-23-16-12-17(18(13-16)24(23)20(6-2)29-19)21(28-15(4)26)14-22(27)30-25(7-3)10-8-9-11-25/h16-21,23-24H,5-14H2,1-4H3.
What are the key properties of (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
(1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate has a molecular weight of 420.59 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is sourced from PubChem (CID 20771723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).