tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate

C38H70O4S2Si2 — CID 24755108

IUPACtert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate
SMILESCCC[Si](CCC)(CCC)Oc1ccc(CCC2(CC(CC(=O)OC(C)(C)C)O[Si](CCC)(CCC)CCC)SCCCS2)cc1
InChIInChI=1S/C38H70O4S2Si2/c1-10-25-45(26-11-2,27-12-3)41-34-19-17-33(18-20-34)21-22-38(43-23-16-24-44-38)32-35(31-36(39)40-37(7,8)9)42-46(28-13-4,29-14-5)30-15-6/h17-20,35H,10-16,21-32H2,1-9H3
InChIKeyUVMZSOUINOPPPO-UHFFFAOYSA-N
MW711.28 g/mol
LogP12.42
Rot. Bonds23

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

tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate (PubChem CID 24755108) has the molecular formula C38H70O4S2Si2 and a molecular weight of 711.28 g/mol. Its IUPAC name is tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate
PubChem CID24755108
Molecular FormulaC38H70O4S2Si2
Molecular Weight711.28 g/mol
Exact Mass710.43
IUPAC Nametert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate
SMILESCCC[Si](CCC)(CCC)Oc1ccc(CCC2(CC(CC(=O)OC(C)(C)C)O[Si](CCC)(CCC)CCC)SCCCS2)cc1
InChIInChI=1S/C38H70O4S2Si2/c1-10-25-45(26-11-2,27-12-3)41-34-19-17-33(18-20-34)21-22-38(43-23-16-24-44-38)32-35(31-36(39)40-37(7,8)9)42-46(28-13-4,29-14-5)30-15-6/h17-20,35H,10-16,21-32H2,1-9H3
InChIKeyUVMZSOUINOPPPO-UHFFFAOYSA-N
XLogP12.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.28
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate with MolForge

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Related Compounds

ethyl (2S,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate
CID 12186081
(E)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one
CID 24755174
ethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate
CID 101158411
(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
3-Tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal
CID 135013214
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]sulfanyl-4-methylpentanoate
CID 57726028
decyl (3R,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
CID 59591528
propyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
CID 59591533
octadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
CID 59591535
decyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
CID 59591537
octadecyl (3R,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
CID 59591541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate?
The IUPAC name of tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate (CID 24755108) is tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate.
What is the SMILES notation for tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate?
The canonical SMILES for tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate is CCC[Si](CCC)(CCC)Oc1ccc(CCC2(CC(CC(=O)OC(C)(C)C)O[Si](CCC)(CCC)CCC)SCCCS2)cc1.
What is the InChIKey of tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate?
The InChIKey is UVMZSOUINOPPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70O4S2Si2/c1-10-25-45(26-11-2,27-12-3)41-34-19-17-33(18-20-34)21-22-38(43-23-16-24-44-38)32-35(31-36(39)40-37(7,8)9)42-46(28-13-4,29-14-5)30-15-6/h17-20,35H,10-16,21-32H2,1-9H3.
What are the key properties of tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate?
tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate has a molecular weight of 711.28 g/mol, XLogP of 12.42, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate is sourced from PubChem (CID 24755108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).