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

C25H62O7Si6 — CID 101282284

IUPAC(3S,4R,5R,6R)-1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one
SMILESC[Si](C)(C)OCC(=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](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/t22-,23-,24-,25+/m1/s1
InChIKeyYPWQROLNAURUHV-VPBXCIAMSA-N
MW643.28 g/mol
LogP7.14
Rot. Bonds18

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

(3S,4R,5R,6R)-1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one (PubChem CID 101282284) has the molecular formula C25H62O7Si6 and a molecular weight of 643.28 g/mol. Its IUPAC name is (3S,4R,5R,6R)-1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one.

Molecular Properties

Compound Name(3S,4R,5R,6R)-1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one
PubChem CID101282284
Molecular FormulaC25H62O7Si6
Molecular Weight643.28 g/mol
Exact Mass642.31
IUPAC Name(3S,4R,5R,6R)-1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one
SMILESC[Si](C)(C)OCC(=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](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/t22-,23-,24-,25+/m1/s1
InChIKeyYPWQROLNAURUHV-VPBXCIAMSA-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 (3S,4R,5R,6R)-1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one?
The IUPAC name of (3S,4R,5R,6R)-1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one (CID 101282284) is (3S,4R,5R,6R)-1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one.
What is the SMILES notation for (3S,4R,5R,6R)-1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one?
The canonical SMILES for (3S,4R,5R,6R)-1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one is C[Si](C)(C)OCC(=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of (3S,4R,5R,6R)-1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one?
The InChIKey is YPWQROLNAURUHV-VPBXCIAMSA-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/t22-,23-,24-,25+/m1/s1.
What are the key properties of (3S,4R,5R,6R)-1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one?
(3S,4R,5R,6R)-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 (3S,4R,5R,6R)-1,3,4,5,6,7-hexakis(trimethylsilyloxy)heptan-2-one is sourced from PubChem (CID 101282284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).