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

C34H50O5S — CID 22216773

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

[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate (PubChem CID 22216773) has the molecular formula C34H50O5S and a molecular weight of 570.84 g/mol. Its IUPAC name is [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate
• PubChem CID: 22216773
• Molecular Formula: C34H50O5S
• Molecular Weight: 570.84 g/mol
• Exact Mass: 570.34
• IUPAC Name: [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[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[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/C34H50O5S/c1-21-6-9-26(10-7-21)40(35,36)39-25-13-15-32(4)24(18-25)8-11-27-28(32)14-16-33(5)29(27)19-30-31(33)23(3)34(38-30)17-12-22(2)20-37-34/h6-7,9-10,22-25,27-31H,8,11-20H2,1-5H3/t22-,23-,24+,25-,27+,28-,29-,30-,31-,32-,33-,34+/m0/s1
• InChIKey: GJPWNOOUCQYETI-MHWPZDASSA-N
• XLogP: 7.52
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.84
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate (CID 22216773) is [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[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 [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[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[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 [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate?

The InChIKey is GJPWNOOUCQYETI-MHWPZDASSA-N. The full InChI is InChI=1S/C34H50O5S/c1-21-6-9-26(10-7-21)40(35,36)39-25-13-15-32(4)24(18-25)8-11-27-28(32)14-16-33(5)29(27)19-30-31(33)23(3)34(38-30)17-12-22(2)20-37-34/h6-7,9-10,22-25,27-31H,8,11-20H2,1-5H3/t22-,23-,24+,25-,27+,28-,29-,30-,31-,32-,33-,34+/m0/s1.

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

[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate has a molecular weight of 570.84 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 22216773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).