(2S,3S,7S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-bis(phenylmethoxy)undec-5-yn-4-one

C37H58O5Si2 — CID 71479466

About (2S,3S,7S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-bis(phenylmethoxy)undec-5-yn-4-one

(2S,3S,7S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-bis(phenylmethoxy)undec-5-yn-4-one (PubChem CID 71479466) has the molecular formula C37H58O5Si2 and a molecular weight of 639.04 g/mol. Its IUPAC name is (2S,3S,7S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-bis(phenylmethoxy)undec-5-yn-4-one.

Molecular Properties

• Compound Name: (2S,3S,7S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-bis(phenylmethoxy)undec-5-yn-4-one
• PubChem CID: 71479466
• Molecular Formula: C37H58O5Si2
• Molecular Weight: 639.04 g/mol
• Exact Mass: 638.38
• IUPAC Name: (2S,3S,7S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-bis(phenylmethoxy)undec-5-yn-4-one
• SMILES: C[C@H](CC[C@@H](C#CC(=O)[C@@H](OCc1ccccc1)[C@H](C)O[Si](C)(C)C(C)(C)C)OCc1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H58O5Si2/c1-29(41-43(9,10)36(3,4)5)23-24-33(39-27-31-19-15-13-16-20-31)25-26-34(38)35(40-28-32-21-17-14-18-22-32)30(2)42-44(11,12)37(6,7)8/h13-22,29-30,33,35H,23-24,27-28H2,1-12H3/t29-,30+,33+,35+/m1/s1
• InChIKey: WLBWYVSPDAKWPN-ZGFYEYRMSA-N
• XLogP: 9.33
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.04
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,7S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-bis(phenylmethoxy)undec-5-yn-4-one?

The IUPAC name of (2S,3S,7S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-bis(phenylmethoxy)undec-5-yn-4-one (CID 71479466) is (2S,3S,7S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-bis(phenylmethoxy)undec-5-yn-4-one.

What is the SMILES notation for (2S,3S,7S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-bis(phenylmethoxy)undec-5-yn-4-one?

The canonical SMILES for (2S,3S,7S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-bis(phenylmethoxy)undec-5-yn-4-one is C[C@H](CC[C@@H](C#CC(=O)[C@@H](OCc1ccccc1)[C@H](C)O[Si](C)(C)C(C)(C)C)OCc1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2S,3S,7S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-bis(phenylmethoxy)undec-5-yn-4-one?

The InChIKey is WLBWYVSPDAKWPN-ZGFYEYRMSA-N. The full InChI is InChI=1S/C37H58O5Si2/c1-29(41-43(9,10)36(3,4)5)23-24-33(39-27-31-19-15-13-16-20-31)25-26-34(38)35(40-28-32-21-17-14-18-22-32)30(2)42-44(11,12)37(6,7)8/h13-22,29-30,33,35H,23-24,27-28H2,1-12H3/t29-,30+,33+,35+/m1/s1.

What are the key properties of (2S,3S,7S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-bis(phenylmethoxy)undec-5-yn-4-one?

(2S,3S,7S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-bis(phenylmethoxy)undec-5-yn-4-one has a molecular weight of 639.04 g/mol, XLogP of 9.33, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,7S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-bis(phenylmethoxy)undec-5-yn-4-one is sourced from PubChem (CID 71479466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).