(3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal

C30H66O6Si4 — CID 102304392

IUPAC(3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal
SMILESCC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C=O
InChIInChI=1S/C30H66O6Si4/c1-27(2,3)37(13,14)33-22-24(34-38(15,16)28(4,5)6)26(36-40(19,20)30(10,11)12)25(23(32)21-31)35-39(17,18)29(7,8)9/h21,24-26H,22H2,1-20H3/t24-,25+,26+/m0/s1
InChIKeyPFNLWMYYYFCWGO-JIMJEQGWSA-N
MW635.20 g/mol
LogP8.95
Rot. Bonds13

About (3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal

(3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal (PubChem CID 102304392) has the molecular formula C30H66O6Si4 and a molecular weight of 635.20 g/mol. Its IUPAC name is (3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal.

Molecular Properties

Compound Name(3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal
PubChem CID102304392
Molecular FormulaC30H66O6Si4
Molecular Weight635.20 g/mol
Exact Mass634.39
IUPAC Name(3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal
SMILESCC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C=O
InChIInChI=1S/C30H66O6Si4/c1-27(2,3)37(13,14)33-22-24(34-38(15,16)28(4,5)6)26(36-40(19,20)30(10,11)12)25(23(32)21-31)35-39(17,18)29(7,8)9/h21,24-26H,22H2,1-20H3/t24-,25+,26+/m0/s1
InChIKeyPFNLWMYYYFCWGO-JIMJEQGWSA-N
XLogP8.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.20
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal?
The IUPAC name of (3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal (CID 102304392) is (3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal.
What is the SMILES notation for (3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal?
The canonical SMILES for (3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal is CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C=O.
What is the InChIKey of (3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal?
The InChIKey is PFNLWMYYYFCWGO-JIMJEQGWSA-N. The full InChI is InChI=1S/C30H66O6Si4/c1-27(2,3)37(13,14)33-22-24(34-38(15,16)28(4,5)6)26(36-40(19,20)30(10,11)12)25(23(32)21-31)35-39(17,18)29(7,8)9/h21,24-26H,22H2,1-20H3/t24-,25+,26+/m0/s1.
What are the key properties of (3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal?
(3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal has a molecular weight of 635.20 g/mol, XLogP of 8.95, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3,4,5,6-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2-oxohexanal is sourced from PubChem (CID 102304392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).