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

C25H42O4 — CID 20771719

IUPAC(1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
SMILESCCC1OC(CC)C2C3CC(CC3C(C)(O)CC(=O)OC3(C(C)C)CCCC3)C12
InChIInChI=1S/C25H42O4/c1-6-19-22-16-12-17(23(22)20(7-2)28-19)18(13-16)24(5,27)14-21(26)29-25(15(3)4)10-8-9-11-25/h15-20,22-23,27H,6-14H2,1-5H3
InChIKeyLTMQGQYHPLIZHA-UHFFFAOYSA-N
MW406.61 g/mol
LogP5.12
Rot. Bonds7

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

(1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate (PubChem CID 20771719) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Name(1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
PubChem CID20771719
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name(1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
SMILESCCC1OC(CC)C2C3CC(CC3C(C)(O)CC(=O)OC3(C(C)C)CCCC3)C12
InChIInChI=1S/C25H42O4/c1-6-19-22-16-12-17(23(22)20(7-2)28-19)18(13-16)24(5,27)14-21(26)29-25(15(3)4)10-8-9-11-25/h15-20,22-23,27H,6-14H2,1-5H3
InChIKeyLTMQGQYHPLIZHA-UHFFFAOYSA-N
XLogP5.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate with MolForge

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Related Compounds

(1-Ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336205
(1-Ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336206
[1-(2-Bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
CID 18684324
Tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate
CID 18684349
(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
3-[(3,5-Diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxan-2-one
CID 20608193
[(3,5-Diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxan-3-yl)methyl] acetate
CID 20608194
3-[(3,5-Diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one
CID 20608195
[(3,5-Diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate
CID 20608196
3-[1-(3,5-Diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one
CID 20608198

Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
The IUPAC name of (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate (CID 20771719) is (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[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-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
The canonical SMILES for (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate is CCC1OC(CC)C2C3CC(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-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
The InChIKey is LTMQGQYHPLIZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-6-19-22-16-12-17(23(22)20(7-2)28-19)18(13-16)24(5,27)14-21(26)29-25(15(3)4)10-8-9-11-25/h15-20,22-23,27H,6-14H2,1-5H3.
What are the key properties of (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate?
(1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate has a molecular weight of 406.61 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate is sourced from PubChem (CID 20771719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).