(2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol

C35H62O6Si3 — CID 11365847

About (2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol

(2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol (PubChem CID 11365847) has the molecular formula C35H62O6Si3 and a molecular weight of 663.13 g/mol. Its IUPAC name is (2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol.

Molecular Properties

• Compound Name: (2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol
• PubChem CID: 11365847
• Molecular Formula: C35H62O6Si3
• Molecular Weight: 663.13 g/mol
• Exact Mass: 662.39
• IUPAC Name: (2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol
• SMILES: CC[Si](CC)(CC)O[C@@H]1C=C2C#C[C@](O[Si](CC)(CC)CC)([C@@H]3COC(C)(C)O3)[C@H](O)C#CC[C@@]2(O[Si](CC)(CC)CC)C1
• InChI: InChI=1S/C35H62O6Si3/c1-12-42(13-2,14-3)39-30-26-29-23-25-35(32-28-37-33(10,11)38-32,41-44(18-7,19-8)20-9)31(36)22-21-24-34(29,27-30)40-43(15-4,16-5)17-6/h26,30-32,36H,12-20,24,27-28H2,1-11H3/t30-,31-,32+,34-,35-/m1/s1
• InChIKey: LTIUFSWSBPBDIP-FFWRVQFCSA-N
• XLogP: 8.15
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.13
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol?

The IUPAC name of (2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol (CID 11365847) is (2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol.

What is the SMILES notation for (2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol?

The canonical SMILES for (2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol is CC[Si](CC)(CC)O[C@@H]1C=C2C#C[C@](O[Si](CC)(CC)CC)([C@@H]3COC(C)(C)O3)[C@H](O)C#CC[C@@]2(O[Si](CC)(CC)CC)C1.

What is the InChIKey of (2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol?

The InChIKey is LTIUFSWSBPBDIP-FFWRVQFCSA-N. The full InChI is InChI=1S/C35H62O6Si3/c1-12-42(13-2,14-3)39-30-26-29-23-25-35(32-28-37-33(10,11)38-32,41-44(18-7,19-8)20-9)31(36)22-21-24-34(29,27-30)40-43(15-4,16-5)17-6/h26,30-32,36H,12-20,24,27-28H2,1-11H3/t30-,31-,32+,34-,35-/m1/s1.

What are the key properties of (2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol?

(2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol has a molecular weight of 663.13 g/mol, XLogP of 8.15, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R,7R,10aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6,10a-tris(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol is sourced from PubChem (CID 11365847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).