methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate

C31H37NO8 — CID 21046556

About methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate

methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate (PubChem CID 21046556) has the molecular formula C31H37NO8 and a molecular weight of 551.64 g/mol. Its IUPAC name is methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate
• PubChem CID: 21046556
• Molecular Formula: C31H37NO8
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.25
• IUPAC Name: methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate
• SMILES: COC(=O)c1cc(OC)c(OC)c(OO)c1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1
• InChI: InChI=1S/C31H37NO8/c1-17-13-21-22(31(4,5)12-11-30(21,2)3)15-18(17)14-19-9-10-23(39-19)28(33)32-25-20(29(34)38-8)16-24(36-6)26(37-7)27(25)40-35/h9-10,13,15-16,35H,11-12,14H2,1-8H3,(H,32,33)
• InChIKey: BGFSUKSTFONMBE-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate?

The IUPAC name of methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate (CID 21046556) is methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate?

The canonical SMILES for methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate is COC(=O)c1cc(OC)c(OC)c(OO)c1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1.

What is the InChIKey of methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate?

The InChIKey is BGFSUKSTFONMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO8/c1-17-13-21-22(31(4,5)12-11-30(21,2)3)15-18(17)14-19-9-10-23(39-19)28(33)32-25-20(29(34)38-8)16-24(36-6)26(37-7)27(25)40-35/h9-10,13,15-16,35H,11-12,14H2,1-8H3,(H,32,33).

What are the key properties of methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate?

methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate has a molecular weight of 551.64 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate is sourced from PubChem (CID 21046556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).