(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol

C33H58O3S4Si — CID 101388834

IUPAC(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol
SMILESCCCCCCC1(C[C@@H](CC2(C[C@@H](O)COCc3ccccc3)SCCCS2)O[Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C33H58O3S4Si/c1-7-8-9-13-18-32(37-19-14-20-38-32)24-30(36-41(5,6)31(2,3)4)25-33(39-21-15-22-40-33)23-29(34)27-35-26-28-16-11-10-12-17-28/h10-12,16-17,29-30,34H,7-9,13-15,18-27H2,1-6H3/t29-,30+/m1/s1
InChIKeyLCDBJDJRRZPTFR-IHLOFXLRSA-N
MW659.18 g/mol
LogP10.23
Rot. Bonds17

About (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol

(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol (PubChem CID 101388834) has the molecular formula C33H58O3S4Si and a molecular weight of 659.18 g/mol. Its IUPAC name is (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol
PubChem CID101388834
Molecular FormulaC33H58O3S4Si
Molecular Weight659.18 g/mol
Exact Mass658.30
IUPAC Name(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol
SMILESCCCCCCC1(C[C@@H](CC2(C[C@@H](O)COCc3ccccc3)SCCCS2)O[Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C33H58O3S4Si/c1-7-8-9-13-18-32(37-19-14-20-38-32)24-30(36-41(5,6)31(2,3)4)25-33(39-21-15-22-40-33)23-29(34)27-35-26-28-16-11-10-12-17-28/h10-12,16-17,29-30,34H,7-9,13-15,18-27H2,1-6H3/t29-,30+/m1/s1
InChIKeyLCDBJDJRRZPTFR-IHLOFXLRSA-N
XLogP10.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.18
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol with MolForge

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Related Compounds

(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol
CID 71624026
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
[(9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-phenylmethoxydecyl]-triphenylphosphanium iodide
CID 11228048
[(2R,3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-2-methyloxiran-2-yl]methanol
CID 11825080
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
lithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate
CID 25208930
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate
CID 14847011
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate
CID 11123955
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate
CID 58361991
tert-butyl-dimethyl-[(1R)-1-[(2R)-oxiran-2-yl]-2-phenylmethoxyethoxy]silane
CID 11162635

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol (CID 101388834) is (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol is CCCCCCC1(C[C@@H](CC2(C[C@@H](O)COCc3ccccc3)SCCCS2)O[Si](C)(C)C(C)(C)C)SCCCS1.
What is the InChIKey of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?
The InChIKey is LCDBJDJRRZPTFR-IHLOFXLRSA-N. The full InChI is InChI=1S/C33H58O3S4Si/c1-7-8-9-13-18-32(37-19-14-20-38-32)24-30(36-41(5,6)31(2,3)4)25-33(39-21-15-22-40-33)23-29(34)27-35-26-28-16-11-10-12-17-28/h10-12,16-17,29-30,34H,7-9,13-15,18-27H2,1-6H3/t29-,30+/m1/s1.
What are the key properties of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?
(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol has a molecular weight of 659.18 g/mol, XLogP of 10.23, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 101388834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).