(2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol

C41H66O5Si — CID 58713414

About (2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol

(2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol (PubChem CID 58713414) has the molecular formula C41H66O5Si and a molecular weight of 667.06 g/mol. Its IUPAC name is (2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol.

Molecular Properties

• Compound Name: (2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol
• PubChem CID: 58713414
• Molecular Formula: C41H66O5Si
• Molecular Weight: 667.06 g/mol
• Exact Mass: 666.47
• IUPAC Name: (2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol
• SMILES: CCCCCCCC1(CCCCCC/C=C/[C@H](CO)[C@](O)(CC)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCCO1
• InChI: InChI=1S/C41H66O5Si/c1-6-8-9-13-22-29-41(44-33-34-45-41)30-23-14-11-10-12-17-24-36(35-42)40(43,7-2)31-32-46-47(39(3,4)5,37-25-18-15-19-26-37)38-27-20-16-21-28-38/h15-21,24-28,36,42-43H,6-14,22-23,29-35H2,1-5H3/b24-17+/t36-,40+/m1/s1
• InChIKey: VNMDDRTWEQWSRF-JOQKBZGQSA-N
• XLogP: 8.70
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.06
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol?

The IUPAC name of (2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol (CID 58713414) is (2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol.

What is the SMILES notation for (2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol?

The canonical SMILES for (2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol is CCCCCCCC1(CCCCCC/C=C/[C@H](CO)[C@](O)(CC)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCCO1.

What is the InChIKey of (2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol?

The InChIKey is VNMDDRTWEQWSRF-JOQKBZGQSA-N. The full InChI is InChI=1S/C41H66O5Si/c1-6-8-9-13-22-29-41(44-33-34-45-41)30-23-14-11-10-12-17-24-36(35-42)40(43,7-2)31-32-46-47(39(3,4)5,37-25-18-15-19-26-37)38-27-20-16-21-28-38/h15-21,24-28,36,42-43H,6-14,22-23,29-35H2,1-5H3/b24-17+/t36-,40+/m1/s1.

What are the key properties of (2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol?

(2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol has a molecular weight of 667.06 g/mol, XLogP of 8.70, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol is sourced from PubChem (CID 58713414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).