[(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate

C27H30N2O7Se — CID 44542583

About [(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate

[(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate (PubChem CID 44542583) has the molecular formula C27H30N2O7Se and a molecular weight of 573.50 g/mol. Its IUPAC name is [(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate.

Molecular Properties

• Compound Name: [(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate
• PubChem CID: 44542583
• Molecular Formula: C27H30N2O7Se
• Molecular Weight: 573.50 g/mol
• Exact Mass: 574.12
• IUPAC Name: [(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC2(CN(c3ccc(C)cc3)C(=[Se])N2c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H30N2O7Se/c1-16-6-10-21(11-7-16)28-15-27(29(26(28)37)22-12-8-17(2)9-13-22)25(35-20(5)32)24(34-19(4)31)23(36-27)14-33-18(3)30/h6-13,23-25H,14-15H2,1-5H3/t23-,24-,25+,27?/m1/s1
• InChIKey: NTADZKBVPJDGKH-ZMZXHRNFSA-N
• XLogP: 2.41
• TPSA: 94.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.50
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate?

The IUPAC name of [(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate (CID 44542583) is [(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate.

What is the SMILES notation for [(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate?

The canonical SMILES for [(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate is CC(=O)OC[C@H]1OC2(CN(c3ccc(C)cc3)C(=[Se])N2c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate?

The InChIKey is NTADZKBVPJDGKH-ZMZXHRNFSA-N. The full InChI is InChI=1S/C27H30N2O7Se/c1-16-6-10-21(11-7-16)28-15-27(29(26(28)37)22-12-8-17(2)9-13-22)25(35-20(5)32)24(34-19(4)31)23(36-27)14-33-18(3)30/h6-13,23-25H,14-15H2,1-5H3/t23-,24-,25+,27?/m1/s1.

What are the key properties of [(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate?

[(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate has a molecular weight of 573.50 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate is sourced from PubChem (CID 44542583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).