[(4R,5Z,7S,8R,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8,9-dihydroxyundeca-1,5-dien-4-yl] prop-2-enoate

C26H50O6Si2 — CID 101222022

About [(4R,5Z,7S,8R,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8,9-dihydroxyundeca-1,5-dien-4-yl] prop-2-enoate

[(4R,5Z,7S,8R,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8,9-dihydroxyundeca-1,5-dien-4-yl] prop-2-enoate (PubChem CID 101222022) has the molecular formula C26H50O6Si2 and a molecular weight of 514.85 g/mol. Its IUPAC name is [(4R,5Z,7S,8R,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8,9-dihydroxyundeca-1,5-dien-4-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [(4R,5Z,7S,8R,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8,9-dihydroxyundeca-1,5-dien-4-yl] prop-2-enoate
• PubChem CID: 101222022
• Molecular Formula: C26H50O6Si2
• Molecular Weight: 514.85 g/mol
• Exact Mass: 514.31
• IUPAC Name: [(4R,5Z,7S,8R,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8,9-dihydroxyundeca-1,5-dien-4-yl] prop-2-enoate
• SMILES: C=CC[C@H](/C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)C=C
• InChI: InChI=1S/C26H50O6Si2/c1-14-16-20(30-22(27)15-2)17-18-21(32-34(12,13)26(7,8)9)24(29)23(28)19(3)31-33(10,11)25(4,5)6/h14-15,17-21,23-24,28-29H,1-2,16H2,3-13H3/b18-17-/t19-,20+,21-,23-,24-/m0/s1
• InChIKey: NMPNWIDOLCNSRL-PHXHSKMBSA-N
• XLogP: 5.74
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.85
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5Z,7S,8R,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8,9-dihydroxyundeca-1,5-dien-4-yl] prop-2-enoate?

The IUPAC name of [(4R,5Z,7S,8R,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8,9-dihydroxyundeca-1,5-dien-4-yl] prop-2-enoate (CID 101222022) is [(4R,5Z,7S,8R,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8,9-dihydroxyundeca-1,5-dien-4-yl] prop-2-enoate.

What is the SMILES notation for [(4R,5Z,7S,8R,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8,9-dihydroxyundeca-1,5-dien-4-yl] prop-2-enoate?

The canonical SMILES for [(4R,5Z,7S,8R,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8,9-dihydroxyundeca-1,5-dien-4-yl] prop-2-enoate is C=CC[C@H](/C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)C=C.

What is the InChIKey of [(4R,5Z,7S,8R,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8,9-dihydroxyundeca-1,5-dien-4-yl] prop-2-enoate?

The InChIKey is NMPNWIDOLCNSRL-PHXHSKMBSA-N. The full InChI is InChI=1S/C26H50O6Si2/c1-14-16-20(30-22(27)15-2)17-18-21(32-34(12,13)26(7,8)9)24(29)23(28)19(3)31-33(10,11)25(4,5)6/h14-15,17-21,23-24,28-29H,1-2,16H2,3-13H3/b18-17-/t19-,20+,21-,23-,24-/m0/s1.

What are the key properties of [(4R,5Z,7S,8R,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8,9-dihydroxyundeca-1,5-dien-4-yl] prop-2-enoate?

[(4R,5Z,7S,8R,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8,9-dihydroxyundeca-1,5-dien-4-yl] prop-2-enoate has a molecular weight of 514.85 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5Z,7S,8R,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8,9-dihydroxyundeca-1,5-dien-4-yl] prop-2-enoate is sourced from PubChem (CID 101222022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).