(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione

C30H50O5Si — CID 10369363

About (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione

(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione (PubChem CID 10369363) has the molecular formula C30H50O5Si and a molecular weight of 518.81 g/mol. Its IUPAC name is (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
• PubChem CID: 10369363
• Molecular Formula: C30H50O5Si
• Molecular Weight: 518.81 g/mol
• Exact Mass: 518.34
• IUPAC Name: (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
• SMILES: CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)[C@@H]2C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]34)[C@@H]2CC(=O)O1
• InChI: InChI=1S/C30H50O5Si/c1-8-20-10-9-11-27(31)18(2)29(33)26-16-24-22(25(26)17-28(32)34-20)13-12-19-14-21(15-23(19)24)35-36(6,7)30(3,4)5/h12-13,18-27,31H,8-11,14-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27+/m1/s1
• InChIKey: YSSPQNVMXYOAFR-JGSBZTSISA-N
• XLogP: 6.30
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.81
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione?

The IUPAC name of (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione (CID 10369363) is (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione.

What is the SMILES notation for (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione?

The canonical SMILES for (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione is CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)[C@@H]2C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]34)[C@@H]2CC(=O)O1.

What is the InChIKey of (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione?

The InChIKey is YSSPQNVMXYOAFR-JGSBZTSISA-N. The full InChI is InChI=1S/C30H50O5Si/c1-8-20-10-9-11-27(31)18(2)29(33)26-16-24-22(25(26)17-28(32)34-20)13-12-19-14-21(15-23(19)24)35-36(6,7)30(3,4)5/h12-13,18-27,31H,8-11,14-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27+/m1/s1.

What are the key properties of (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione?

(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione has a molecular weight of 518.81 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione is sourced from PubChem (CID 10369363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).