[(1R,5S,6S,7S,10R,12S,13R,15R,18S)-12,13,15,17,20,20-hexamethyl-3,14-dioxo-18-trimethylsilyl-2,9-dioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate

C29H44O6Si — CID 59111643

About [(1R,5S,6S,7S,10R,12S,13R,15R,18S)-12,13,15,17,20,20-hexamethyl-3,14-dioxo-18-trimethylsilyl-2,9-dioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate

[(1R,5S,6S,7S,10R,12S,13R,15R,18S)-12,13,15,17,20,20-hexamethyl-3,14-dioxo-18-trimethylsilyl-2,9-dioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate (PubChem CID 59111643) has the molecular formula C29H44O6Si and a molecular weight of 516.75 g/mol. Its IUPAC name is [(1R,5S,6S,7S,10R,12S,13R,15R,18S)-12,13,15,17,20,20-hexamethyl-3,14-dioxo-18-trimethylsilyl-2,9-dioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate.

Molecular Properties

• Compound Name: [(1R,5S,6S,7S,10R,12S,13R,15R,18S)-12,13,15,17,20,20-hexamethyl-3,14-dioxo-18-trimethylsilyl-2,9-dioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
• PubChem CID: 59111643
• Molecular Formula: C29H44O6Si
• Molecular Weight: 516.75 g/mol
• Exact Mass: 516.29
• IUPAC Name: [(1R,5S,6S,7S,10R,12S,13R,15R,18S)-12,13,15,17,20,20-hexamethyl-3,14-dioxo-18-trimethylsilyl-2,9-dioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H]([Si](C)(C)C)C[C@]4(OC(=O)C[C@H]4[C@H]21)C3(C)C
• InChI: InChI=1S/C29H44O6Si/c1-15-11-21-28(14-33-21,34-18(4)30)24-19-12-22(31)35-29(19)13-20(36(8,9)10)16(2)23(26(29,5)6)17(3)25(32)27(15,24)7/h15,17,19-21,24H,11-14H2,1-10H3/t15-,17+,19-,20-,21+,24-,27+,28-,29+/m0/s1
• InChIKey: VQMSTNGXQHUTEO-LHYQIUPLSA-N
• XLogP: 5.32
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.75
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S,7S,10R,12S,13R,15R,18S)-12,13,15,17,20,20-hexamethyl-3,14-dioxo-18-trimethylsilyl-2,9-dioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?

The IUPAC name of [(1R,5S,6S,7S,10R,12S,13R,15R,18S)-12,13,15,17,20,20-hexamethyl-3,14-dioxo-18-trimethylsilyl-2,9-dioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate (CID 59111643) is [(1R,5S,6S,7S,10R,12S,13R,15R,18S)-12,13,15,17,20,20-hexamethyl-3,14-dioxo-18-trimethylsilyl-2,9-dioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate.

What is the SMILES notation for [(1R,5S,6S,7S,10R,12S,13R,15R,18S)-12,13,15,17,20,20-hexamethyl-3,14-dioxo-18-trimethylsilyl-2,9-dioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?

The canonical SMILES for [(1R,5S,6S,7S,10R,12S,13R,15R,18S)-12,13,15,17,20,20-hexamethyl-3,14-dioxo-18-trimethylsilyl-2,9-dioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H]([Si](C)(C)C)C[C@]4(OC(=O)C[C@H]4[C@H]21)C3(C)C.

What is the InChIKey of [(1R,5S,6S,7S,10R,12S,13R,15R,18S)-12,13,15,17,20,20-hexamethyl-3,14-dioxo-18-trimethylsilyl-2,9-dioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?

The InChIKey is VQMSTNGXQHUTEO-LHYQIUPLSA-N. The full InChI is InChI=1S/C29H44O6Si/c1-15-11-21-28(14-33-21,34-18(4)30)24-19-12-22(31)35-29(19)13-20(36(8,9)10)16(2)23(26(29,5)6)17(3)25(32)27(15,24)7/h15,17,19-21,24H,11-14H2,1-10H3/t15-,17+,19-,20-,21+,24-,27+,28-,29+/m0/s1.

What are the key properties of [(1R,5S,6S,7S,10R,12S,13R,15R,18S)-12,13,15,17,20,20-hexamethyl-3,14-dioxo-18-trimethylsilyl-2,9-dioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?

[(1R,5S,6S,7S,10R,12S,13R,15R,18S)-12,13,15,17,20,20-hexamethyl-3,14-dioxo-18-trimethylsilyl-2,9-dioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate has a molecular weight of 516.75 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S,6S,7S,10R,12S,13R,15R,18S)-12,13,15,17,20,20-hexamethyl-3,14-dioxo-18-trimethylsilyl-2,9-dioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate is sourced from PubChem (CID 59111643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).