5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol

C29H64O6S2Si4 — CID 552571

IUPAC5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol
SMILESCCCCCCCC1(C2(O)OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)SCCCS1
InChIInChI=1S/C29H64O6S2Si4/c1-14-15-16-17-18-20-28(36-21-19-22-37-28)29(30)27(35-41(11,12)13)26(34-40(8,9)10)25(32-29)24(33-39(5,6)7)23-31-38(2,3)4/h24-27,30H,14-23H2,1-13H3
InChIKeyMIRXLOCHMMOSDQ-UHFFFAOYSA-N
MW685.30 g/mol
LogP8.51
Rot. Bonds17

About 5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol

5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol (PubChem CID 552571) has the molecular formula C29H64O6S2Si4 and a molecular weight of 685.30 g/mol. Its IUPAC name is 5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol.

Molecular Properties

Compound Name5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol
PubChem CID552571
Molecular FormulaC29H64O6S2Si4
Molecular Weight685.30 g/mol
Exact Mass684.32
IUPAC Name5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol
SMILESCCCCCCCC1(C2(O)OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)SCCCS1
InChIInChI=1S/C29H64O6S2Si4/c1-14-15-16-17-18-20-28(36-21-19-22-37-28)29(30)27(35-41(11,12)13)26(34-40(8,9)10)25(32-29)24(33-39(5,6)7)23-31-38(2,3)4/h24-27,30H,14-23H2,1-13H3
InChIKeyMIRXLOCHMMOSDQ-UHFFFAOYSA-N
XLogP8.51
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.30
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol?
The IUPAC name of 5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol (CID 552571) is 5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol.
What is the SMILES notation for 5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol?
The canonical SMILES for 5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol is CCCCCCCC1(C2(O)OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)SCCCS1.
What is the InChIKey of 5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol?
The InChIKey is MIRXLOCHMMOSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H64O6S2Si4/c1-14-15-16-17-18-20-28(36-21-19-22-37-28)29(30)27(35-41(11,12)13)26(34-40(8,9)10)25(32-29)24(33-39(5,6)7)23-31-38(2,3)4/h24-27,30H,14-23H2,1-13H3.
What are the key properties of 5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol?
5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol has a molecular weight of 685.30 g/mol, XLogP of 8.51, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-bis(trimethylsilyloxy)ethyl]-2-(2-heptyl-1,3-dithian-2-yl)-3,4-bis(trimethylsilyloxy)oxolan-2-ol is sourced from PubChem (CID 552571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).