(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal

C33H68O4Si2 — CID 11250231

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal
SMILESCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]([C@H](CCC=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C33H68O4Si2/c1-12-13-14-15-16-17-18-19-20-21-23-30(36-38(8,9)32(2,3)4)28-25-26-29(35-28)31(24-22-27-34)37-39(10,11)33(5,6)7/h27-31H,12-26H2,1-11H3/t28-,29-,30-,31-/m0/s1
InChIKeyARAJATXRYFLQLX-ORYMTKCHSA-N
MW585.08 g/mol
LogP10.60
Rot. Bonds20

About (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal (PubChem CID 11250231) has the molecular formula C33H68O4Si2 and a molecular weight of 585.08 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal
PubChem CID11250231
Molecular FormulaC33H68O4Si2
Molecular Weight585.08 g/mol
Exact Mass584.47
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal
SMILESCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]([C@H](CCC=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C33H68O4Si2/c1-12-13-14-15-16-17-18-19-20-21-23-30(36-38(8,9)32(2,3)4)28-25-26-29(35-28)31(24-22-27-34)37-39(10,11)33(5,6)7/h27-31H,12-26H2,1-11H3/t28-,29-,30-,31-/m0/s1
InChIKeyARAJATXRYFLQLX-ORYMTKCHSA-N
XLogP10.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.08
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolane-2-carbaldehyde
CID 10024691
(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 11496721
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-5-oxooxolan-2-yl]-2-triethylsilyloxypropanal
CID 11784419
3-[(6aR,8S,9aR)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propanal
CID 134838325
5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolane-2-carbaldehyde
CID 134864301
(5R)-5-[(1R)-1-tri(propan-2-yl)silyloxytridecyl]oxolan-2-one
CID 134939638
(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,3R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]butyl]oxolane-2-carbaldehyde
CID 162419872
(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-one
CID 10597039
(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]oxolane-2-carbaldehyde
CID 10087930
(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]oxolane-2-carbaldehyde
CID 10359177
(2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2R)-5-oxooxolan-2-yl]propanal
CID 10621168
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolane-2-carbaldehyde
CID 10661985

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal (CID 11250231) is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal is CCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]([C@H](CCC=O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal?
The InChIKey is ARAJATXRYFLQLX-ORYMTKCHSA-N. The full InChI is InChI=1S/C33H68O4Si2/c1-12-13-14-15-16-17-18-19-20-21-23-30(36-38(8,9)32(2,3)4)28-25-26-29(35-28)31(24-22-27-34)37-39(10,11)33(5,6)7/h27-31H,12-26H2,1-11H3/t28-,29-,30-,31-/m0/s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal?
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal has a molecular weight of 585.08 g/mol, XLogP of 10.60, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal is sourced from PubChem (CID 11250231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).