(1R,3R,4R,6S,7S,9S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-bis(2-trimethylsilylethoxymethoxy)-5,10-dioxabicyclo[7.2.0]undecan-11-one

C35H74O9Si4 — CID 10919736

About (1R,3R,4R,6S,7S,9S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-bis(2-trimethylsilylethoxymethoxy)-5,10-dioxabicyclo[7.2.0]undecan-11-one

(1R,3R,4R,6S,7S,9S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-bis(2-trimethylsilylethoxymethoxy)-5,10-dioxabicyclo[7.2.0]undecan-11-one (PubChem CID 10919736) has the molecular formula C35H74O9Si4 and a molecular weight of 751.31 g/mol. Its IUPAC name is (1R,3R,4R,6S,7S,9S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-bis(2-trimethylsilylethoxymethoxy)-5,10-dioxabicyclo[7.2.0]undecan-11-one.

Molecular Properties

• Compound Name: (1R,3R,4R,6S,7S,9S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-bis(2-trimethylsilylethoxymethoxy)-5,10-dioxabicyclo[7.2.0]undecan-11-one
• PubChem CID: 10919736
• Molecular Formula: C35H74O9Si4
• Molecular Weight: 751.31 g/mol
• Exact Mass: 750.44
• IUPAC Name: (1R,3R,4R,6S,7S,9S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-bis(2-trimethylsilylethoxymethoxy)-5,10-dioxabicyclo[7.2.0]undecan-11-one
• SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OCOCC[Si](C)(C)C)C[C@H]2C(=O)O[C@H]2C[C@@H]1OCOCC[Si](C)(C)C
• InChI: InChI=1S/C35H74O9Si4/c1-34(2,3)47(13,14)41-23-31-29(39-25-37-17-19-45(7,8)9)21-27-28(44-33(27)36)22-30(40-26-38-18-20-46(10,11)12)32(43-31)24-42-48(15,16)35(4,5)6/h27-32H,17-26H2,1-16H3/t27-,28+,29-,30+,31-,32+/m1/s1
• InChIKey: ISHUZIHPGBBIJX-MMKLJALJSA-N
• XLogP: 8.51
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.31
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,6S,7S,9S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-bis(2-trimethylsilylethoxymethoxy)-5,10-dioxabicyclo[7.2.0]undecan-11-one?

The IUPAC name of (1R,3R,4R,6S,7S,9S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-bis(2-trimethylsilylethoxymethoxy)-5,10-dioxabicyclo[7.2.0]undecan-11-one (CID 10919736) is (1R,3R,4R,6S,7S,9S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-bis(2-trimethylsilylethoxymethoxy)-5,10-dioxabicyclo[7.2.0]undecan-11-one.

What is the SMILES notation for (1R,3R,4R,6S,7S,9S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-bis(2-trimethylsilylethoxymethoxy)-5,10-dioxabicyclo[7.2.0]undecan-11-one?

The canonical SMILES for (1R,3R,4R,6S,7S,9S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-bis(2-trimethylsilylethoxymethoxy)-5,10-dioxabicyclo[7.2.0]undecan-11-one is CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OCOCC[Si](C)(C)C)C[C@H]2C(=O)O[C@H]2C[C@@H]1OCOCC[Si](C)(C)C.

What is the InChIKey of (1R,3R,4R,6S,7S,9S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-bis(2-trimethylsilylethoxymethoxy)-5,10-dioxabicyclo[7.2.0]undecan-11-one?

The InChIKey is ISHUZIHPGBBIJX-MMKLJALJSA-N. The full InChI is InChI=1S/C35H74O9Si4/c1-34(2,3)47(13,14)41-23-31-29(39-25-37-17-19-45(7,8)9)21-27-28(44-33(27)36)22-30(40-26-38-18-20-46(10,11)12)32(43-31)24-42-48(15,16)35(4,5)6/h27-32H,17-26H2,1-16H3/t27-,28+,29-,30+,31-,32+/m1/s1.

What are the key properties of (1R,3R,4R,6S,7S,9S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-bis(2-trimethylsilylethoxymethoxy)-5,10-dioxabicyclo[7.2.0]undecan-11-one?

(1R,3R,4R,6S,7S,9S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-bis(2-trimethylsilylethoxymethoxy)-5,10-dioxabicyclo[7.2.0]undecan-11-one has a molecular weight of 751.31 g/mol, XLogP of 8.51, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4R,6S,7S,9S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-bis(2-trimethylsilylethoxymethoxy)-5,10-dioxabicyclo[7.2.0]undecan-11-one is sourced from PubChem (CID 10919736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).