ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate

C29H50O9Si — CID 45101568

About ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate

ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate (PubChem CID 45101568) has the molecular formula C29H50O9Si and a molecular weight of 570.80 g/mol. Its IUPAC name is ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate
• PubChem CID: 45101568
• Molecular Formula: C29H50O9Si
• Molecular Weight: 570.80 g/mol
• Exact Mass: 570.32
• IUPAC Name: ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate
• SMILES: CCOC(=O)/C=C\C[C@H](C[C@@H](OCOC)[C@@H](COCc1ccc(OC)cc1)OCOC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H50O9Si/c1-10-35-28(30)13-11-12-25(38-39(8,9)29(2,3)4)18-26(36-21-31-5)27(37-22-32-6)20-34-19-23-14-16-24(33-7)17-15-23/h11,13-17,25-27H,10,12,18-22H2,1-9H3/b13-11-/t25-,26-,27-/m1/s1
• InChIKey: PKTAZDWODPHUMV-SHEHZFBWSA-N
• XLogP: 5.48
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.80
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate?

The IUPAC name of ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate (CID 45101568) is ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate.

What is the SMILES notation for ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate?

The canonical SMILES for ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate is CCOC(=O)/C=C\C[C@H](C[C@@H](OCOC)[C@@H](COCc1ccc(OC)cc1)OCOC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate?

The InChIKey is PKTAZDWODPHUMV-SHEHZFBWSA-N. The full InChI is InChI=1S/C29H50O9Si/c1-10-35-28(30)13-11-12-25(38-39(8,9)29(2,3)4)18-26(36-21-31-5)27(37-22-32-6)20-34-19-23-14-16-24(33-7)17-15-23/h11,13-17,25-27H,10,12,18-22H2,1-9H3/b13-11-/t25-,26-,27-/m1/s1.

What are the key properties of ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate?

ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate has a molecular weight of 570.80 g/mol, XLogP of 5.48, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate is sourced from PubChem (CID 45101568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).