(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol

C28H42O4S2Si — CID 56839679

IUPAC(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol
SMILESCCOCO[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](O)CC1SCCCS1
InChIInChI=1S/C28H42O4S2Si/c1-5-30-22-31-24(19-23(29)20-27-33-17-12-18-34-27)21-32-35(28(2,3)4,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h6-11,13-16,23-24,27,29H,5,12,17-22H2,1-4H3/t23-,24-/m0/s1
InChIKeyFWAOVMAGHCSRPJ-ZEQRLZLVSA-N
MW534.86 g/mol
LogP5.28
Rot. Bonds13

About (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol

(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol (PubChem CID 56839679) has the molecular formula C28H42O4S2Si and a molecular weight of 534.86 g/mol. Its IUPAC name is (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol.

Molecular Properties

Compound Name(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol
PubChem CID56839679
Molecular FormulaC28H42O4S2Si
Molecular Weight534.86 g/mol
Exact Mass534.23
IUPAC Name(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol
SMILESCCOCO[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](O)CC1SCCCS1
InChIInChI=1S/C28H42O4S2Si/c1-5-30-22-31-24(19-23(29)20-27-33-17-12-18-34-27)21-32-35(28(2,3)4,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h6-11,13-16,23-24,27,29H,5,12,17-22H2,1-4H3/t23-,24-/m0/s1
InChIKeyFWAOVMAGHCSRPJ-ZEQRLZLVSA-N
XLogP5.28
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.86
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane
CID 134878188
(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 20739026
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol
CID 11071805
(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dithiolan-2-yl)-6-(2-methoxyethoxymethoxy)-3-[2-(2-methoxyethoxymethoxy)ethyl]hexan-2-ol
CID 44235464
tert-butyl-[(2S,4S)-5-(1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane
CID 46702202
tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane
CID 134878277
(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dithian-2-yl]butan-2-ol
CID 134878532
tert-butyl-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propoxy]-diphenylsilane
CID 134878579
(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)butan-2-ol
CID 134936237
(E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol
CID 134936365
(2S,3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1,3-dithian-2-yl)-2-methoxyoxolan-3-ol
CID 134937485
(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol
CID 139116864

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol?
The IUPAC name of (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol (CID 56839679) is (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol.
What is the SMILES notation for (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol?
The canonical SMILES for (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol is CCOCO[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](O)CC1SCCCS1.
What is the InChIKey of (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol?
The InChIKey is FWAOVMAGHCSRPJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H42O4S2Si/c1-5-30-22-31-24(19-23(29)20-27-33-17-12-18-34-27)21-32-35(28(2,3)4,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h6-11,13-16,23-24,27,29H,5,12,17-22H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol?
(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol has a molecular weight of 534.86 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol is sourced from PubChem (CID 56839679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).