6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate

C26H29O3S+ — CID 147878361

IUPAC6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
SMILESO=C(COc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC4(CC14)C3C2
InChIInChI=1S/C26H29O3S/c27-24(29-25-16-11-17-13-26(14-21(25)26)20(17)12-16)15-28-22-7-8-23(30-9-3-4-10-30)19-6-2-1-5-18(19)22/h1-2,5-8,16-17,20-21,25H,3-4,9-15H2/q+1
InChIKeyHZYLEWXEODZDEH-UHFFFAOYSA-N
MW421.58 g/mol
LogP4.97
Rot. Bonds5

About 6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate

6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate (PubChem CID 147878361) has the molecular formula C26H29O3S+ and a molecular weight of 421.58 g/mol. Its IUPAC name is 6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate.

Molecular Properties

Compound Name6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
PubChem CID147878361
Molecular FormulaC26H29O3S+
Molecular Weight421.58 g/mol
Exact Mass421.18
IUPAC Name6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
SMILESO=C(COc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC4(CC14)C3C2
InChIInChI=1S/C26H29O3S/c27-24(29-25-16-11-17-13-26(14-21(25)26)20(17)12-16)15-28-22-7-8-23(30-9-3-4-10-30)19-6-2-1-5-18(19)22/h1-2,5-8,16-17,20-21,25H,3-4,9-15H2/q+1
InChIKeyHZYLEWXEODZDEH-UHFFFAOYSA-N
XLogP4.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
CID 158296777
(1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017465
2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
CID 159273557
(3-methyl-1-phenylpenta-1,4-diyn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169051469
2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017537
[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate
CID 140816173
(3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169051403
bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 167667476
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 86664293
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 158245047
[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate
CID 140841688

Frequently Asked Questions

What is the IUPAC name of 6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
The IUPAC name of 6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate (CID 147878361) is 6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate.
What is the SMILES notation for 6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
The canonical SMILES for 6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate is O=C(COc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC4(CC14)C3C2.
What is the InChIKey of 6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
The InChIKey is HZYLEWXEODZDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29O3S/c27-24(29-25-16-11-17-13-26(14-21(25)26)20(17)12-16)15-28-22-7-8-23(30-9-3-4-10-30)19-6-2-1-5-18(19)22/h1-2,5-8,16-17,20-21,25H,3-4,9-15H2/q+1.
What are the key properties of 6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate has a molecular weight of 421.58 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate is sourced from PubChem (CID 147878361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).