[(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate

C33H46O8Si — CID 59466703

About [(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate

[(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate (PubChem CID 59466703) has the molecular formula C33H46O8Si and a molecular weight of 598.81 g/mol. Its IUPAC name is [(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate
• PubChem CID: 59466703
• Molecular Formula: C33H46O8Si
• Molecular Weight: 598.81 g/mol
• Exact Mass: 598.30
• IUPAC Name: [(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate
• SMILES: C[C@H](OC(=O)c1ccccc1)[C@H](O)/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H46O8Si/c1-23(38-30(35)24-15-11-9-12-16-24)26(34)19-20-27(39-31(36)25-17-13-10-14-18-25)29-28(40-33(5,6)41-29)21-22-37-42(7,8)32(2,3)4/h9-20,23,26-29,34H,21-22H2,1-8H3/b20-19-/t23-,26+,27?,28-,29+/m0/s1
• InChIKey: MCITYIJBOFATIJ-IEEVADKBSA-N
• XLogP: 6.31
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.81
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate?

The IUPAC name of [(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate (CID 59466703) is [(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate.

What is the SMILES notation for [(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate?

The canonical SMILES for [(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate is C[C@H](OC(=O)c1ccccc1)[C@H](O)/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate?

The InChIKey is MCITYIJBOFATIJ-IEEVADKBSA-N. The full InChI is InChI=1S/C33H46O8Si/c1-23(38-30(35)24-15-11-9-12-16-24)26(34)19-20-27(39-31(36)25-17-13-10-14-18-25)29-28(40-33(5,6)41-29)21-22-37-42(7,8)32(2,3)4/h9-20,23,26-29,34H,21-22H2,1-8H3/b20-19-/t23-,26+,27?,28-,29+/m0/s1.

What are the key properties of [(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate?

[(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate has a molecular weight of 598.81 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate is sourced from PubChem (CID 59466703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).