(12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol

C40H78O6Si3 — CID 54455516

About (12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol

(12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol (PubChem CID 54455516) has the molecular formula C40H78O6Si3 and a molecular weight of 739.32 g/mol. Its IUPAC name is (12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol.

Molecular Properties

• Compound Name: (12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol
• PubChem CID: 54455516
• Molecular Formula: C40H78O6Si3
• Molecular Weight: 739.32 g/mol
• Exact Mass: 738.51
• IUPAC Name: (12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol
• SMILES: CC1(C)OC2C(O1)C1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1C(O)C[C@]3(C)C(O[Si](C)(C)C(C)(C)C)CCC3C21
• InChI: InChI=1S/C40H78O6Si3/c1-35(2,3)47(14,15)44-27-22-23-39(12)30-26(41)24-40(13)25(20-21-28(40)45-48(16,17)36(4,5)6)29(30)33-34(43-38(10,11)42-33)31(39)32(27)46-49(18,19)37(7,8)9/h25-34,41H,20-24H2,1-19H3/t25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,39-,40+/m1/s1
• InChIKey: WXXRLJPTEONERY-JWQASVJGSA-N
• XLogP: 10.52
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.32
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	1
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 (12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol?

The IUPAC name of (12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol (CID 54455516) is (12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol.

What is the SMILES notation for (12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol?

The canonical SMILES for (12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol is CC1(C)OC2C(O1)C1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1C(O)C[C@]3(C)C(O[Si](C)(C)C(C)(C)C)CCC3C21.

What is the InChIKey of (12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol?

The InChIKey is WXXRLJPTEONERY-JWQASVJGSA-N. The full InChI is InChI=1S/C40H78O6Si3/c1-35(2,3)47(14,15)44-27-22-23-39(12)30-26(41)24-40(13)25(20-21-28(40)45-48(16,17)36(4,5)6)29(30)33-34(43-38(10,11)42-33)31(39)32(27)46-49(18,19)37(7,8)9/h25-34,41H,20-24H2,1-19H3/t25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,39-,40+/m1/s1.

What are the key properties of (12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol?

(12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol has a molecular weight of 739.32 g/mol, XLogP of 10.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol is sourced from PubChem (CID 54455516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).