(2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol

C24H42O4S2Si — CID 11352246

IUPAC(2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccc(COC[C@@H](O)CC2([C@@H](C)CO[Si](C)(C)C(C)(C)C)SCCCS2)cc1
InChIInChI=1S/C24H42O4S2Si/c1-19(16-28-31(6,7)23(2,3)4)24(29-13-8-14-30-24)15-21(25)18-27-17-20-9-11-22(26-5)12-10-20/h9-12,19,21,25H,8,13-18H2,1-7H3/t19-,21-/m0/s1
InChIKeyUICAFXQVNVWSAS-FPOVZHCZSA-N
MW486.82 g/mol
LogP6.19
Rot. Bonds11

About (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol

(2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol (PubChem CID 11352246) has the molecular formula C24H42O4S2Si and a molecular weight of 486.82 g/mol. Its IUPAC name is (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
PubChem CID11352246
Molecular FormulaC24H42O4S2Si
Molecular Weight486.82 g/mol
Exact Mass486.23
IUPAC Name(2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccc(COC[C@@H](O)CC2([C@@H](C)CO[Si](C)(C)C(C)(C)C)SCCCS2)cc1
InChIInChI=1S/C24H42O4S2Si/c1-19(16-28-31(6,7)23(2,3)4)24(29-13-8-14-30-24)15-21(25)18-27-17-20-9-11-22(26-5)12-10-20/h9-12,19,21,25H,8,13-18H2,1-7H3/t19-,21-/m0/s1
InChIKeyUICAFXQVNVWSAS-FPOVZHCZSA-N
XLogP6.19
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.82
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol
CID 10674736
(2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
CID 11386381
(2S)-1-[(4-methoxyphenyl)methoxy]-3-tri(propan-2-yl)silyloxypropan-2-ol
CID 134847642
tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane
CID 11169848
(2E,5R,6S,7R,8Z)-5-[(4-methoxyphenyl)methoxy]-6,8-dimethyl-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-diene-1,4-diol
CID 134941539
(2S,3S,4R,5S,6S)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol
CID 155883007
(2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]-1,3-dithian-2-yl]-4-[(3,4-dimethoxyphenyl)methoxy]butan-2-ol
CID 10908404
2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane
CID 11186055
tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane
CID 11205116
(1R,2S,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[(4-methoxyphenyl)methoxy]cyclobutan-1-ol
CID 11233859
2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane
CID 11292286
tert-butyl-[(2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-dimethylsilane
CID 11422757

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol (CID 11352246) is (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol is COc1ccc(COC[C@@H](O)CC2([C@@H](C)CO[Si](C)(C)C(C)(C)C)SCCCS2)cc1.
What is the InChIKey of (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol?
The InChIKey is UICAFXQVNVWSAS-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H42O4S2Si/c1-19(16-28-31(6,7)23(2,3)4)24(29-13-8-14-30-24)15-21(25)18-27-17-20-9-11-22(26-5)12-10-20/h9-12,19,21,25H,8,13-18H2,1-7H3/t19-,21-/m0/s1.
What are the key properties of (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol?
(2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol has a molecular weight of 486.82 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 11352246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).