2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione

C35H47NO4 — CID 166683034

About 2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione

2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione (PubChem CID 166683034) has the molecular formula C35H47NO4 and a molecular weight of 545.76 g/mol. Its IUPAC name is 2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione
• PubChem CID: 166683034
• Molecular Formula: C35H47NO4
• Molecular Weight: 545.76 g/mol
• Exact Mass: 545.35
• IUPAC Name: 2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione
• SMILES: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5CC(N6C(=O)c7ccccc7C6=O)CCC5(C)[C@H]4CCC3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C35H47NO4/c1-20-11-16-35(39-19-20)21(2)30-29(40-35)18-28-26-10-9-22-17-23(12-14-33(22,3)27(26)13-15-34(28,30)4)36-31(37)24-7-5-6-8-25(24)32(36)38/h5-8,20-23,26-30H,9-19H2,1-4H3/t20-,21-,22?,23?,26+,27-,28-,29-,30-,33?,34?,35+/m0/s1
• InChIKey: TXAXRLCAXBGOEO-FIGLCITGSA-N
• XLogP: 7.10
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.76
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione (CID 166683034) is 2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione is C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5CC(N6C(=O)c7ccccc7C6=O)CCC5(C)[C@H]4CCC3(C)[C@H]1[C@@H]2C.

What is the InChIKey of 2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione?

The InChIKey is TXAXRLCAXBGOEO-FIGLCITGSA-N. The full InChI is InChI=1S/C35H47NO4/c1-20-11-16-35(39-19-20)21(2)30-29(40-35)18-28-26-10-9-22-17-23(12-14-33(22,3)27(26)13-15-34(28,30)4)36-31(37)24-7-5-6-8-25(24)32(36)38/h5-8,20-23,26-30H,9-19H2,1-4H3/t20-,21-,22?,23?,26+,27-,28-,29-,30-,33?,34?,35+/m0/s1.

What are the key properties of 2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione?

2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione has a molecular weight of 545.76 g/mol, XLogP of 7.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,4S,5'S,6R,7S,8R,12S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]isoindole-1,3-dione is sourced from PubChem (CID 166683034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).