[(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate

C34H48O6S — CID 125031701

About [(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate

[(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate (PubChem CID 125031701) has the molecular formula C34H48O6S and a molecular weight of 584.82 g/mol. Its IUPAC name is [(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate
• PubChem CID: 125031701
• Molecular Formula: C34H48O6S
• Molecular Weight: 584.82 g/mol
• Exact Mass: 584.32
• IUPAC Name: [(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC(=O)[C@@]3(C)[C@@H]5[C@H](C[C@H]43)O[C@]3(CC[C@H](C)CO3)[C@H]5C)C2)cc1
• InChI: InChI=1S/C34H48O6S/c1-20-6-9-25(10-7-20)41(36,37)40-24-13-14-32(4)23(16-24)8-11-26-27(32)18-30(35)33(5)28(26)17-29-31(33)22(3)34(39-29)15-12-21(2)19-38-34/h6-7,9-10,21-24,26-29,31H,8,11-19H2,1-5H3/t21-,22-,23-,24+,26-,27+,28+,29-,31-,32-,33-,34+/m0/s1
• InChIKey: QPPREPOPRFSROS-JGHTUZRWSA-N
• XLogP: 6.69
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.82
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate?

The IUPAC name of [(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate (CID 125031701) is [(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC(=O)[C@@]3(C)[C@@H]5[C@H](C[C@H]43)O[C@]3(CC[C@H](C)CO3)[C@H]5C)C2)cc1.

What is the InChIKey of [(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate?

The InChIKey is QPPREPOPRFSROS-JGHTUZRWSA-N. The full InChI is InChI=1S/C34H48O6S/c1-20-6-9-25(10-7-20)41(36,37)40-24-13-14-32(4)23(16-24)8-11-26-27(32)18-30(35)33(5)28(26)17-29-31(33)22(3)34(39-29)15-12-21(2)19-38-34/h6-7,9-10,21-24,26-29,31H,8,11-19H2,1-5H3/t21-,22-,23-,24+,26-,27+,28+,29-,31-,32-,33-,34+/m0/s1.

What are the key properties of [(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate?

[(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate has a molecular weight of 584.82 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 125031701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).