(2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal

C22H52O6Si4 — CID 91749495

IUPAC(2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal
SMILESCCCCO[C@H](C=O)[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/C22H52O6Si4/c1-14-15-16-24-19(17-23)21(27-31(8,9)10)22(28-32(11,12)13)20(26-30(5,6)7)18-25-29(2,3)4/h17,19-22H,14-16,18H2,1-13H3/t19-,20-,21-,22-/m1/s1
InChIKeyHWFPIBHRTLDTCF-GXRSIYKFSA-N
MW525.00 g/mol
LogP5.88
Rot. Bonds17

About (2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal

(2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal (PubChem CID 91749495) has the molecular formula C22H52O6Si4 and a molecular weight of 525.00 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal
PubChem CID91749495
Molecular FormulaC22H52O6Si4
Molecular Weight525.00 g/mol
Exact Mass524.28
IUPAC Name(2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal
SMILESCCCCO[C@H](C=O)[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/C22H52O6Si4/c1-14-15-16-24-19(17-23)21(27-31(8,9)10)22(28-32(11,12)13)20(26-30(5,6)7)18-25-29(2,3)4/h17,19-22H,14-16,18H2,1-13H3/t19-,20-,21-,22-/m1/s1
InChIKeyHWFPIBHRTLDTCF-GXRSIYKFSA-N
XLogP5.88
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal?
The IUPAC name of (2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal (CID 91749495) is (2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal.
What is the SMILES notation for (2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal?
The canonical SMILES for (2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal is CCCCO[C@H](C=O)[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 (2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal?
The InChIKey is HWFPIBHRTLDTCF-GXRSIYKFSA-N. The full InChI is InChI=1S/C22H52O6Si4/c1-14-15-16-24-19(17-23)21(27-31(8,9)10)22(28-32(11,12)13)20(26-30(5,6)7)18-25-29(2,3)4/h17,19-22H,14-16,18H2,1-13H3/t19-,20-,21-,22-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal?
(2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal has a molecular weight of 525.00 g/mol, XLogP of 5.88, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-butoxy-3,4,5,6-tetrakis(trimethylsilyloxy)hexanal is sourced from PubChem (CID 91749495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).