(12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol

C35H66O5Si2 — CID 54266103

About (12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol

(12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol (PubChem CID 54266103) has the molecular formula C35H66O5Si2 and a molecular weight of 623.08 g/mol. Its IUPAC name is (12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol.

Molecular Properties

• Compound Name: (12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol
• PubChem CID: 54266103
• Molecular Formula: C35H66O5Si2
• Molecular Weight: 623.08 g/mol
• Exact Mass: 622.44
• IUPAC Name: (12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol
• SMILES: CC1(C)OC2C(O1)C1CC(O[Si](C)(C)C(C)(C)C)CC(C)(O)[C@]1(C)C1CC[C@]3(C)C(O[Si](C)(C)C(C)(C)C)CCC3C21
• InChI: InChI=1S/C35H66O5Si2/c1-30(2,3)41(12,13)39-22-20-25-28-29(38-32(7,8)37-28)27-23-16-17-26(40-42(14,15)31(4,5)6)33(23,9)19-18-24(27)35(25,11)34(10,36)21-22/h22-29,36H,16-21H2,1-15H3/t22?,23?,24?,25?,26?,27?,28?,29?,33-,34?,35+/m0/s1
• InChIKey: RGWSJQXMRZUTHX-QDMNYOKKSA-N
• XLogP: 8.91
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.08
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol?

The IUPAC name of (12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol (CID 54266103) is (12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol.

What is the SMILES notation for (12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol?

The canonical SMILES for (12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol is CC1(C)OC2C(O1)C1CC(O[Si](C)(C)C(C)(C)C)CC(C)(O)[C@]1(C)C1CC[C@]3(C)C(O[Si](C)(C)C(C)(C)C)CCC3C21.

What is the InChIKey of (12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol?

The InChIKey is RGWSJQXMRZUTHX-QDMNYOKKSA-N. The full InChI is InChI=1S/C35H66O5Si2/c1-30(2,3)41(12,13)39-22-20-25-28-29(38-32(7,8)37-28)27-23-16-17-26(40-42(14,15)31(4,5)6)33(23,9)19-18-24(27)35(25,11)34(10,36)21-22/h22-29,36H,16-21H2,1-15H3/t22?,23?,24?,25?,26?,27?,28?,29?,33-,34?,35+/m0/s1.

What are the key properties of (12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol?

(12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol has a molecular weight of 623.08 g/mol, XLogP of 8.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol is sourced from PubChem (CID 54266103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).