[(6R,7S,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 45044124

About [(6R,7S,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

[(6R,7S,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 45044124) has the molecular formula C34H48O6S and a molecular weight of 584.82 g/mol. Its IUPAC name is [(6R,7S,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: [(6R,7S,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: 45044124
• Molecular Formula: C34H48O6S
• Molecular Weight: 584.82 g/mol
• Exact Mass: 584.32
• IUPAC Name: [(6R,7S,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)OC2CCC3(C)C4CC(=O)C5(C)C(CC6O[C@]7(CCC(C)CO7)C(C)C65)C4CC[C@H]3C2)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-WZANFQHNSA-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 [(6R,7S,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 [(6R,7S,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 45044124) is [(6R,7S,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 [(6R,7S,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 [(6R,7S,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)OC2CCC3(C)C4CC(=O)C5(C)C(CC6O[C@]7(CCC(C)CO7)C(C)C65)C4CC[C@H]3C2)cc1.

What is the InChIKey of [(6R,7S,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-WZANFQHNSA-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 [(6R,7S,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?

[(6R,7S,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 [(6R,7S,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 45044124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).