[3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate

C25H42O6 — CID 123343380

IUPAC[3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCOCOC12CC3CC4(OC(=O)C(C)(CC(C)(C)C)C(C)C)CC(OCOC)(C1)C32C4
InChIInChI=1S/C25H42O6/c1-17(2)21(6,11-20(3,4)5)19(26)31-22-9-18-10-23(29-15-27-7)14-24(12-22,30-16-28-8)25(18,23)13-22/h17-18H,9-16H2,1-8H3
InChIKeyQIJRWIDPCPQERI-UHFFFAOYSA-N
MW438.61 g/mol
LogP4.69
Rot. Bonds10

About [3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate

[3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 123343380) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is [3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID123343380
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name[3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCOCOC12CC3CC4(OC(=O)C(C)(CC(C)(C)C)C(C)C)CC(OCOC)(C1)C32C4
InChIInChI=1S/C25H42O6/c1-17(2)21(6,11-20(3,4)5)19(26)31-22-9-18-10-23(29-15-27-7)14-24(12-22,30-16-28-8)25(18,23)13-22/h17-18H,9-16H2,1-8H3
InChIKeyQIJRWIDPCPQERI-UHFFFAOYSA-N
XLogP4.69
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate with MolForge

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Related Compounds

(3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123688905
[3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123918559
[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123343077
(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 70972020
2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123494424
(3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 123488126
1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123702828
(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123932868
2-(3-ethyl-1,5-dimethylcyclohexyl)propan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123681834
[3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate
CID 58040843
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123862348
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 123343380) is [3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate is COCOC12CC3CC4(OC(=O)C(C)(CC(C)(C)C)C(C)C)CC(OCOC)(C1)C32C4.
What is the InChIKey of [3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is QIJRWIDPCPQERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O6/c1-17(2)21(6,11-20(3,4)5)19(26)31-22-9-18-10-23(29-15-27-7)14-24(12-22,30-16-28-8)25(18,23)13-22/h17-18H,9-16H2,1-8H3.
What are the key properties of [3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
[3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 438.61 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123343380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).