(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol

C30H52O3S2Si2 — CID 135010399

IUPAC(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CCCOCc1ccccc1)CC1(C[C@H](O)CC#C[Si](C)(C)C)SCCCS1
InChIInChI=1S/C30H52O3S2Si2/c1-29(2,3)37(7,8)33-28(18-12-19-32-25-26-15-10-9-11-16-26)24-30(34-20-14-21-35-30)23-27(31)17-13-22-36(4,5)6/h9-11,15-16,27-28,31H,12,14,17-21,23-25H2,1-8H3/t27-,28+/m1/s1
InChIKeyRPBRLYQRVLBCOG-IZLXSDGUSA-N
MW581.05 g/mol
LogP8.35
Rot. Bonds13

About (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol

(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol (PubChem CID 135010399) has the molecular formula C30H52O3S2Si2 and a molecular weight of 581.05 g/mol. Its IUPAC name is (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol
PubChem CID135010399
Molecular FormulaC30H52O3S2Si2
Molecular Weight581.05 g/mol
Exact Mass580.29
IUPAC Name(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CCCOCc1ccccc1)CC1(C[C@H](O)CC#C[Si](C)(C)C)SCCCS1
InChIInChI=1S/C30H52O3S2Si2/c1-29(2,3)37(7,8)33-28(18-12-19-32-25-26-15-10-9-11-16-26)24-30(34-20-14-21-35-30)23-27(31)17-13-22-36(4,5)6/h9-11,15-16,27-28,31H,12,14,17-21,23-25H2,1-8H3/t27-,28+/m1/s1
InChIKeyRPBRLYQRVLBCOG-IZLXSDGUSA-N
XLogP8.35
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.05
LogP ≤ 58.35
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol
CID 10875413
(2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol
CID 10898251
(1S)-1-phenyl-2-[2-[(2S)-2-phenyl-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
CID 11015561
(2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol
CID 11050449
(Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol
CID 11168727
(2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol
CID 11491353
[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol
CID 11503094
(8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol
CID 11655106
(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol
CID 11813902
(E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol
CID 25105598
(1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol
CID 25135555
tert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane
CID 59051918

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol?
The IUPAC name of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol (CID 135010399) is (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol.
What is the SMILES notation for (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol?
The canonical SMILES for (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol is CC(C)(C)[Si](C)(C)O[C@@H](CCCOCc1ccccc1)CC1(C[C@H](O)CC#C[Si](C)(C)C)SCCCS1.
What is the InChIKey of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol?
The InChIKey is RPBRLYQRVLBCOG-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H52O3S2Si2/c1-29(2,3)37(7,8)33-28(18-12-19-32-25-26-15-10-9-11-16-26)24-30(34-20-14-21-35-30)23-27(31)17-13-22-36(4,5)6/h9-11,15-16,27-28,31H,12,14,17-21,23-25H2,1-8H3/t27-,28+/m1/s1.
What are the key properties of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol?
(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol has a molecular weight of 581.05 g/mol, XLogP of 8.35, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol is sourced from PubChem (CID 135010399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).