[(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

C29H40O8S — CID 138747067

About [(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

[(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 138747067) has the molecular formula C29H40O8S and a molecular weight of 548.70 g/mol. Its IUPAC name is [(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

• Compound Name: [(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
• PubChem CID: 138747067
• Molecular Formula: C29H40O8S
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.24
• IUPAC Name: [(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
• SMILES: Cc1ccc(S(=O)(=O)OCC(=O)O[C@@H]2C[C@@](C)(C3CO3)[C@@H](O)[C@H](C)[C@]34CCC(=O)C3[C@@]2(C)[C@H](C)CC4)cc1
• InChI: InChI=1S/C29H40O8S/c1-17-6-8-20(9-7-17)38(33,34)36-16-24(31)37-22-14-27(4,23-15-35-23)26(32)19(3)29-12-10-18(2)28(22,5)25(29)21(30)11-13-29/h6-9,18-19,22-23,25-26,32H,10-16H2,1-5H3/t18-,19+,22-,23?,25?,26+,27+,28+,29+/m1/s1
• InChIKey: JBKBEWMKFQTVNQ-GBELOWFDSA-N
• XLogP: 3.82
• TPSA: 119.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?

The IUPAC name of [(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (CID 138747067) is [(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.

What is the SMILES notation for [(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?

The canonical SMILES for [(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is Cc1ccc(S(=O)(=O)OCC(=O)O[C@@H]2C[C@@](C)(C3CO3)[C@@H](O)[C@H](C)[C@]34CCC(=O)C3[C@@]2(C)[C@H](C)CC4)cc1.

What is the InChIKey of [(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?

The InChIKey is JBKBEWMKFQTVNQ-GBELOWFDSA-N. The full InChI is InChI=1S/C29H40O8S/c1-17-6-8-20(9-7-17)38(33,34)36-16-24(31)37-22-14-27(4,23-15-35-23)26(32)19(3)29-12-10-18(2)28(22,5)25(29)21(30)11-13-29/h6-9,18-19,22-23,25-26,32H,10-16H2,1-5H3/t18-,19+,22-,23?,25?,26+,27+,28+,29+/m1/s1.

What are the key properties of [(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?

[(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 548.70 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 138747067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).