1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one

C25H62O7Si6 — CID 609209

IUPAC1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one
SMILESC[Si](C)(C)OCC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C25H62O7Si6/c1-33(2,3)27-19-21(26)23(30-36(10,11)12)25(32-38(16,17)18)24(31-37(13,14)15)22(29-35(7,8)9)20-28-34(4,5)6/h22-25H,19-20H2,1-18H3
InChIKeyYPWQROLNAURUHV-UHFFFAOYSA-N
MW643.28 g/mol
LogP7.14
Rot. Bonds18

About 1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one

1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one (PubChem CID 609209) has the molecular formula C25H62O7Si6 and a molecular weight of 643.28 g/mol. Its IUPAC name is 1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one.

Molecular Properties

Compound Name1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one
PubChem CID609209
Molecular FormulaC25H62O7Si6
Molecular Weight643.28 g/mol
Exact Mass642.31
IUPAC Name1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one
SMILESC[Si](C)(C)OCC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C25H62O7Si6/c1-33(2,3)27-19-21(26)23(30-36(10,11)12)25(32-38(16,17)18)24(31-37(13,14)15)22(29-35(7,8)9)20-28-34(4,5)6/h22-25H,19-20H2,1-18H3
InChIKeyYPWQROLNAURUHV-UHFFFAOYSA-N
XLogP7.14
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.28
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one?
The IUPAC name of 1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one (CID 609209) is 1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one.
What is the SMILES notation for 1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one?
The canonical SMILES for 1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one is C[Si](C)(C)OCC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one?
The InChIKey is YPWQROLNAURUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H62O7Si6/c1-33(2,3)27-19-21(26)23(30-36(10,11)12)25(32-38(16,17)18)24(31-37(13,14)15)22(29-35(7,8)9)20-28-34(4,5)6/h22-25H,19-20H2,1-18H3.
What are the key properties of 1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one?
1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one has a molecular weight of 643.28 g/mol, XLogP of 7.14, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one is sourced from PubChem (CID 609209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).