4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol

C33H52O2S2Si — CID 134906130

IUPAC4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol
SMILESCCCCCCCCCCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)CCC1SCCS1
InChIInChI=1S/C33H52O2S2Si/c1-5-6-7-8-9-10-11-18-23-31(30(34)24-25-32-36-26-27-37-32)35-38(33(2,3)4,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h12-17,19-22,30-32,34H,5-11,18,23-27H2,1-4H3
InChIKeyWBEZTVGCSVXBAC-UHFFFAOYSA-N
MW573.00 g/mol
LogP8.41
Rot. Bonds17

About 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol

4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol (PubChem CID 134906130) has the molecular formula C33H52O2S2Si and a molecular weight of 573.00 g/mol. Its IUPAC name is 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol.

Molecular Properties

Compound Name4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol
PubChem CID134906130
Molecular FormulaC33H52O2S2Si
Molecular Weight573.00 g/mol
Exact Mass572.32
IUPAC Name4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol
SMILESCCCCCCCCCCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)CCC1SCCS1
InChIInChI=1S/C33H52O2S2Si/c1-5-6-7-8-9-10-11-18-23-31(30(34)24-25-32-36-26-27-37-32)35-38(33(2,3)4,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h12-17,19-22,30-32,34H,5-11,18,23-27H2,1-4H3
InChIKeyWBEZTVGCSVXBAC-UHFFFAOYSA-N
XLogP8.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.00
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol
CID 134930050
(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)butan-2-ol
CID 134936237
(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol
CID 134936259
Tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane
CID 134936485
(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol
CID 139116864
(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-ol
CID 10572506
(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-ol
CID 10763004
(2S)-1-[tert-butyl(diphenyl)silyl]oxyhexadecan-2-ol
CID 102185890
5-O-(tert-butyldiphenylsilyl)-2,3-dideoxy-4-thioribofuranose
CID 54268469
(2S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-ol
CID 66636131
(6R)-2,2,26,26-tetramethyl-3,3-diphenyl-4,8-dioxa-25-thia-3-silaheptacosan-6-ol
CID 67391823
18-[Tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol
CID 123307851

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol?
The IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol (CID 134906130) is 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol.
What is the SMILES notation for 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol?
The canonical SMILES for 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol is CCCCCCCCCCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)CCC1SCCS1.
What is the InChIKey of 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol?
The InChIKey is WBEZTVGCSVXBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O2S2Si/c1-5-6-7-8-9-10-11-18-23-31(30(34)24-25-32-36-26-27-37-32)35-38(33(2,3)4,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h12-17,19-22,30-32,34H,5-11,18,23-27H2,1-4H3.
What are the key properties of 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol?
4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol has a molecular weight of 573.00 g/mol, XLogP of 8.41, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol is sourced from PubChem (CID 134906130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).