(1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol

C24H42O4Si — CID 140868881

About (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol

(1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol (PubChem CID 140868881) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol.

Molecular Properties

• Compound Name: (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
• PubChem CID: 140868881
• Molecular Formula: C24H42O4Si
• Molecular Weight: 422.68 g/mol
• Exact Mass: 422.29
• IUPAC Name: (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C3CCCCC3)O[C@@]1(C)[C@@H]1CC[C@]3(C)O[C@]13[C@@H]2O
• InChI: InChI=1S/C24H42O4Si/c1-20(2,3)29(6,7)26-18-15-23(16-11-9-8-10-12-16)19(25)24-17(22(18,5)28-23)13-14-21(24,4)27-24/h16-19,25H,8-15H2,1-7H3/t17-,18+,19+,21-,22-,23+,24-/m0/s1
• InChIKey: POCRMBJUJXIIDE-MINDJIHWSA-N
• XLogP: 5.19
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.68
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol?

The IUPAC name of (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol (CID 140868881) is (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol.

What is the SMILES notation for (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol?

The canonical SMILES for (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C3CCCCC3)O[C@@]1(C)[C@@H]1CC[C@]3(C)O[C@]13[C@@H]2O.

What is the InChIKey of (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol?

The InChIKey is POCRMBJUJXIIDE-MINDJIHWSA-N. The full InChI is InChI=1S/C24H42O4Si/c1-20(2,3)29(6,7)26-18-15-23(16-11-9-8-10-12-16)19(25)24-17(22(18,5)28-23)13-14-21(24,4)27-24/h16-19,25H,8-15H2,1-7H3/t17-,18+,19+,21-,22-,23+,24-/m0/s1.

What are the key properties of (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol?

(1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol has a molecular weight of 422.68 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol is sourced from PubChem (CID 140868881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).