(1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol

C29H44O3S2Si — CID 25135555

IUPAC(1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol
SMILESCC(C)(C)[Si](C)(C)O[C@H](CCOCc1ccccc1)CC1(C[C@H](O)c2ccccc2)SCCCS1
InChIInChI=1S/C29H44O3S2Si/c1-28(2,3)35(4,5)32-26(17-18-31-23-24-13-8-6-9-14-24)21-29(33-19-12-20-34-29)22-27(30)25-15-10-7-11-16-25/h6-11,13-16,26-27,30H,12,17-23H2,1-5H3/t26-,27+/m1/s1
InChIKeyRWUAAXTXOAFWNA-SXOMAYOGSA-N
MW532.89 g/mol
LogP8.06
Rot. Bonds12

About (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol

(1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol (PubChem CID 25135555) has the molecular formula C29H44O3S2Si and a molecular weight of 532.89 g/mol. Its IUPAC name is (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol
PubChem CID25135555
Molecular FormulaC29H44O3S2Si
Molecular Weight532.89 g/mol
Exact Mass532.25
IUPAC Name(1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol
SMILESCC(C)(C)[Si](C)(C)O[C@H](CCOCc1ccccc1)CC1(C[C@H](O)c2ccccc2)SCCCS1
InChIInChI=1S/C29H44O3S2Si/c1-28(2,3)35(4,5)32-26(17-18-31-23-24-13-8-6-9-14-24)21-29(33-19-12-20-34-29)22-27(30)25-15-10-7-11-16-25/h6-11,13-16,26-27,30H,12,17-23H2,1-5H3/t26-,27+/m1/s1
InChIKeyRWUAAXTXOAFWNA-SXOMAYOGSA-N
XLogP8.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.89
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol?
The IUPAC name of (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol (CID 25135555) is (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol is CC(C)(C)[Si](C)(C)O[C@H](CCOCc1ccccc1)CC1(C[C@H](O)c2ccccc2)SCCCS1.
What is the InChIKey of (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol?
The InChIKey is RWUAAXTXOAFWNA-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H44O3S2Si/c1-28(2,3)35(4,5)32-26(17-18-31-23-24-13-8-6-9-14-24)21-29(33-19-12-20-34-29)22-27(30)25-15-10-7-11-16-25/h6-11,13-16,26-27,30H,12,17-23H2,1-5H3/t26-,27+/m1/s1.
What are the key properties of (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol?
(1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol has a molecular weight of 532.89 g/mol, XLogP of 8.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol is sourced from PubChem (CID 25135555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).