(1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one

C20H38O6Si2 — CID 10950062

About (1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one

(1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one (PubChem CID 10950062) has the molecular formula C20H38O6Si2 and a molecular weight of 430.69 g/mol. Its IUPAC name is (1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one.

Molecular Properties

• Compound Name: (1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one
• PubChem CID: 10950062
• Molecular Formula: C20H38O6Si2
• Molecular Weight: 430.69 g/mol
• Exact Mass: 430.22
• IUPAC Name: (1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H]3OC(=O)CC[C@@H]3[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C20H38O6Si2/c1-12(2)27(13(3)4)22-11-17-19(16-9-10-18(21)24-20(16)23-17)25-28(26-27,14(5)6)15(7)8/h12-17,19-20H,9-11H2,1-8H3/t16-,17-,19+,20-/m1/s1
• InChIKey: XJZYKERCAYDNRB-IZBJGVDFSA-N
• XLogP: 4.62
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.69
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one?

The IUPAC name of (1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one (CID 10950062) is (1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one.

What is the SMILES notation for (1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one?

The canonical SMILES for (1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H]3OC(=O)CC[C@@H]3[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of (1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one?

The InChIKey is XJZYKERCAYDNRB-IZBJGVDFSA-N. The full InChI is InChI=1S/C20H38O6Si2/c1-12(2)27(13(3)4)22-11-17-19(16-9-10-18(21)24-20(16)23-17)25-28(26-27,14(5)6)15(7)8/h12-17,19-20H,9-11H2,1-8H3/t16-,17-,19+,20-/m1/s1.

What are the key properties of (1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one?

(1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one has a molecular weight of 430.69 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one is sourced from PubChem (CID 10950062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).