3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal

C34H62O3S2Si2 — CID 135013214

IUPAC3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal
SMILESCCC[Si](CCC)(CCC)Oc1ccc(CCC2(CC(CC=O)O[Si](CCC)(CCC)CCC)SCCCS2)cc1
InChIInChI=1S/C34H62O3S2Si2/c1-7-24-40(25-8-2,26-9-3)36-32-16-14-31(15-17-32)18-20-34(38-22-13-23-39-34)30-33(19-21-35)37-41(27-10-4,28-11-5)29-12-6/h14-17,21,33H,7-13,18-20,22-30H2,1-6H3
InChIKeyVKASVZIWIWLUJI-UHFFFAOYSA-N
MW639.17 g/mol
LogP11.28
Rot. Bonds23

About 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal

3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal (PubChem CID 135013214) has the molecular formula C34H62O3S2Si2 and a molecular weight of 639.17 g/mol. Its IUPAC name is 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal.

Molecular Properties

Compound Name3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal
PubChem CID135013214
Molecular FormulaC34H62O3S2Si2
Molecular Weight639.17 g/mol
Exact Mass638.37
IUPAC Name3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal
SMILESCCC[Si](CCC)(CCC)Oc1ccc(CCC2(CC(CC=O)O[Si](CCC)(CCC)CCC)SCCCS2)cc1
InChIInChI=1S/C34H62O3S2Si2/c1-7-24-40(25-8-2,26-9-3)36-32-16-14-31(15-17-32)18-20-34(38-22-13-23-39-34)30-33(19-21-35)37-41(27-10-4,28-11-5)29-12-6/h14-17,21,33H,7-13,18-20,22-30H2,1-6H3
InChIKeyVKASVZIWIWLUJI-UHFFFAOYSA-N
XLogP11.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.17
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate
CID 24755108
(E)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one
CID 24755174
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal
CID 25034294
(4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one
CID 134942541
(E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one
CID 135013055
S-[3-[[2,4-di(propan-2-yl)phenoxy]-propoxy-propylsilyl]propyl] octanethioate
CID 150499895
S-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate
CID 150822678
S-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate
CID 151892497
S-[1-[(2,4-ditert-butylphenoxy)-propoxy-propylsilyl]hexan-3-yl] octanethioate
CID 152096896
S-[3-[butoxy-butyl-(2,4-ditert-butylphenoxy)silyl]propyl] octanethioate
CID 152201260
S-[1-[butoxy-butyl-(2,4-ditert-butylphenoxy)silyl]hexan-3-yl] octanethioate
CID 152515299
2-Hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one
CID 11168135

Frequently Asked Questions

What is the IUPAC name of 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal?
The IUPAC name of 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal (CID 135013214) is 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal.
What is the SMILES notation for 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal?
The canonical SMILES for 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal is CCC[Si](CCC)(CCC)Oc1ccc(CCC2(CC(CC=O)O[Si](CCC)(CCC)CCC)SCCCS2)cc1.
What is the InChIKey of 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal?
The InChIKey is VKASVZIWIWLUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O3S2Si2/c1-7-24-40(25-8-2,26-9-3)36-32-16-14-31(15-17-32)18-20-34(38-22-13-23-39-34)30-33(19-21-35)37-41(27-10-4,28-11-5)29-12-6/h14-17,21,33H,7-13,18-20,22-30H2,1-6H3.
What are the key properties of 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal?
3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal has a molecular weight of 639.17 g/mol, XLogP of 11.28, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal is sourced from PubChem (CID 135013214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).