(3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal

C46H62O5Si2 — CID 10887162

About (3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal

(3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal (PubChem CID 10887162) has the molecular formula C46H62O5Si2 and a molecular weight of 751.17 g/mol. Its IUPAC name is (3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal.

Molecular Properties

• Compound Name: (3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal
• PubChem CID: 10887162
• Molecular Formula: C46H62O5Si2
• Molecular Weight: 751.17 g/mol
• Exact Mass: 750.41
• IUPAC Name: (3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal
• SMILES: C=C(C)[C@H](CC=O)CCC#CC(CC(C#CCOCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C46H62O5Si2/c1-37(2)39(32-33-47)21-18-19-22-42(51-53(46(6,7)8,43-24-14-12-15-25-43)44-26-16-13-17-27-44)35-41(50-52(10,11)45(3,4)5)23-20-34-49-36-38-28-30-40(48-9)31-29-38/h12-17,24-31,33,39,41-42H,1,18,21,32,34-36H2,2-11H3/t39-,41?,42?/m0/s1
• InChIKey: OQLRBWSSFMQCIG-OAQQNENDSA-N
• XLogP: 9.51
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.17
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal?

The IUPAC name of (3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal (CID 10887162) is (3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal.

What is the SMILES notation for (3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal?

The canonical SMILES for (3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal is C=C(C)[C@H](CC=O)CCC#CC(CC(C#CCOCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal?

The InChIKey is OQLRBWSSFMQCIG-OAQQNENDSA-N. The full InChI is InChI=1S/C46H62O5Si2/c1-37(2)39(32-33-47)21-18-19-22-42(51-53(46(6,7)8,43-24-14-12-15-25-43)44-26-16-13-17-27-44)35-41(50-52(10,11)45(3,4)5)23-20-34-49-36-38-28-30-40(48-9)31-29-38/h12-17,24-31,33,39,41-42H,1,18,21,32,34-36H2,2-11H3/t39-,41?,42?/m0/s1.

What are the key properties of (3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal?

(3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal has a molecular weight of 751.17 g/mol, XLogP of 9.51, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal is sourced from PubChem (CID 10887162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).