methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylate

C28H37NO5S — CID 58360464

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 58360464) has the molecular formula C28H37NO5S and a molecular weight of 499.67 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylate
• PubChem CID: 58360464
• Molecular Formula: C28H37NO5S
• Molecular Weight: 499.67 g/mol
• Exact Mass: 499.24
• IUPAC Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)[C@H]1CC=C(C)CC1)C1CCC2(CC1)OCCO2
• InChI: InChI=1S/C28H37NO5S/c1-19-6-8-20(9-7-19)25(30)29(21-10-14-28(15-11-21)33-16-17-34-28)23-18-22(12-13-27(2,3)4)35-24(23)26(31)32-5/h6,18,20-21H,7-11,14-17H2,1-5H3/t20-/m0/s1
• InChIKey: WRMCRYXMORSWSL-FQEVSTJZSA-N
• XLogP: 5.70
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.67
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylate (CID 58360464) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)[C@H]1CC=C(C)CC1)C1CCC2(CC1)OCCO2.

What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylate?

The InChIKey is WRMCRYXMORSWSL-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H37NO5S/c1-19-6-8-20(9-7-19)25(30)29(21-10-14-28(15-11-21)33-16-17-34-28)23-18-22(12-13-27(2,3)4)35-24(23)26(31)32-5/h6,18,20-21H,7-11,14-17H2,1-5H3/t20-/m0/s1.

What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylate?

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 499.67 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 58360464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).