5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate

C39H41O7S- — CID 176879728

About 5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate

5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate (PubChem CID 176879728) has the molecular formula C39H41O7S- and a molecular weight of 653.82 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate
• PubChem CID: 176879728
• Molecular Formula: C39H41O7S-
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.26
• IUPAC Name: 5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate
• SMILES: Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)C12CC3CC(CC(COC(=O)C4CC5c6ccccc6C4c4ccccc45)(C3)C1)C2
• InChI: InChI=1S/C39H42O7S/c1-22(2)30-15-33(23(3)12-34(30)47(42,43)44)46-37(41)39-18-24-13-25(19-39)17-38(16-24,20-39)21-45-36(40)32-14-31-26-8-4-6-10-28(26)35(32)29-11-7-5-9-27(29)31/h4-12,15,22,24-25,31-32,35H,13-14,16-21H2,1-3H3,(H,42,43,44)/p-1
• InChIKey: FIASJXIKQHSWKE-UHFFFAOYSA-M
• XLogP: 7.36
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate?

The IUPAC name of 5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate (CID 176879728) is 5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate.

What is the SMILES notation for 5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate?

The canonical SMILES for 5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)C12CC3CC(CC(COC(=O)C4CC5c6ccccc6C4c4ccccc45)(C3)C1)C2.

What is the InChIKey of 5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate?

The InChIKey is FIASJXIKQHSWKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H42O7S/c1-22(2)30-15-33(23(3)12-34(30)47(42,43)44)46-37(41)39-18-24-13-25(19-39)17-38(16-24,20-39)21-45-36(40)32-14-31-26-8-4-6-10-28(26)35(32)29-11-7-5-9-27(29)31/h4-12,15,22,24-25,31-32,35H,13-14,16-21H2,1-3H3,(H,42,43,44)/p-1.

What are the key properties of 5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate?

5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate has a molecular weight of 653.82 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176879728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).