8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate

C90H116O10S4+4 — CID 162101677

IUPAC8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate
SMILESCC(C)(C)c1ccc([S+]2C3CC4C(=O)OC(C3OC(=O)C35CC6CC(CC(C6)C3)C5)C42)cc1.CC(C)(C)c1ccc([S+]2C3CC4COC(C3)C42)cc1.CC(C)(C)c1ccc([S+]2C3CC4COC(C3OC(=O)C35CC6CC(CC(C6)C3)C5)C42)cc1.CC(C)(C)c1ccc([S+]2C3CC4OC(=O)C(C3)C42)cc1
InChIInChI=1S/C28H35O4S.C28H37O3S.C17H21O2S.C17H23OS/c1-27(2,3)18-4-6-19(7-5-18)33-21-11-20-24(33)23(31-25(20)29)22(21)32-26(30)28-12-15-8-16(13-28)10-17(9-15)14-28;1-27(2,3)20-4-6-21(7-5-20)32-22-11-19-15-30-24(25(19)32)23(22)31-26(29)28-12-16-8-17(13-28)10-18(9-16)14-28;1-17(2,3)10-4-6-11(7-5-10)20-12-8-13-15(20)14(9-12)19-16(13)18;1-17(2,3)12-4-6-13(7-5-12)19-14-8-11-10-18-15(9-14)16(11)19/h4-7,15-17,20-24H,8-14H2,1-3H3;4-7,16-19,22-25H,8-15H2,1-3H3;4-7,12-15H,8-9H2,1-3H3;4-7,11,14-16H,8-10H2,1-3H3/q4*+1
InChIKeyZEYWODMHHXOLKD-UHFFFAOYSA-N
MW1486.18 g/mol
LogP16.61
Rot. Bonds8

About 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate

8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate (PubChem CID 162101677) has the molecular formula C90H116O10S4+4 and a molecular weight of 1486.18 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate
PubChem CID162101677
Molecular FormulaC90H116O10S4+4
Molecular Weight1486.18 g/mol
Exact Mass1484.74
IUPAC Name8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate
SMILESCC(C)(C)c1ccc([S+]2C3CC4C(=O)OC(C3OC(=O)C35CC6CC(CC(C6)C3)C5)C42)cc1.CC(C)(C)c1ccc([S+]2C3CC4COC(C3)C42)cc1.CC(C)(C)c1ccc([S+]2C3CC4COC(C3OC(=O)C35CC6CC(CC(C6)C3)C5)C42)cc1.CC(C)(C)c1ccc([S+]2C3CC4OC(=O)C(C3)C42)cc1
InChIInChI=1S/C28H35O4S.C28H37O3S.C17H21O2S.C17H23OS/c1-27(2,3)18-4-6-19(7-5-18)33-21-11-20-24(33)23(31-25(20)29)22(21)32-26(30)28-12-15-8-16(13-28)10-17(9-15)14-28;1-27(2,3)20-4-6-21(7-5-20)32-22-11-19-15-30-24(25(19)32)23(22)31-26(29)28-12-16-8-17(13-28)10-18(9-16)14-28;1-17(2,3)10-4-6-11(7-5-10)20-12-8-13-15(20)14(9-12)19-16(13)18;1-17(2,3)12-4-6-13(7-5-12)19-14-8-11-10-18-15(9-14)16(11)19/h4-7,15-17,20-24H,8-14H2,1-3H3;4-7,16-19,22-25H,8-15H2,1-3H3;4-7,12-15H,8-9H2,1-3H3;4-7,11,14-16H,8-10H2,1-3H3/q4*+1
InChIKeyZEYWODMHHXOLKD-UHFFFAOYSA-N
XLogP16.61
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001486.18
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate?
The IUPAC name of 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate (CID 162101677) is 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate is CC(C)(C)c1ccc([S+]2C3CC4C(=O)OC(C3OC(=O)C35CC6CC(CC(C6)C3)C5)C42)cc1.CC(C)(C)c1ccc([S+]2C3CC4COC(C3)C42)cc1.CC(C)(C)c1ccc([S+]2C3CC4COC(C3OC(=O)C35CC6CC(CC(C6)C3)C5)C42)cc1.CC(C)(C)c1ccc([S+]2C3CC4OC(=O)C(C3)C42)cc1.
What is the InChIKey of 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate?
The InChIKey is ZEYWODMHHXOLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35O4S.C28H37O3S.C17H21O2S.C17H23OS/c1-27(2,3)18-4-6-19(7-5-18)33-21-11-20-24(33)23(31-25(20)29)22(21)32-26(30)28-12-15-8-16(13-28)10-17(9-15)14-28;1-27(2,3)20-4-6-21(7-5-20)32-22-11-19-15-30-24(25(19)32)23(22)31-26(29)28-12-16-8-17(13-28)10-18(9-16)14-28;1-17(2,3)10-4-6-11(7-5-10)20-12-8-13-15(20)14(9-12)19-16(13)18;1-17(2,3)12-4-6-13(7-5-12)19-14-8-11-10-18-15(9-14)16(11)19/h4-7,15-17,20-24H,8-14H2,1-3H3;4-7,16-19,22-25H,8-15H2,1-3H3;4-7,12-15H,8-9H2,1-3H3;4-7,11,14-16H,8-10H2,1-3H3/q4*+1.
What are the key properties of 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate?
8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate has a molecular weight of 1486.18 g/mol, XLogP of 16.61, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonane;8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one;[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate;[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 162101677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).