(2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol

C38H58O6S2Si — CID 11146902

IUPAC(2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol
SMILESC[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](C[C@H](O)CC2(C[C@@H]3COC(c4ccccc4)(c4ccccc4)O3)SCCCS2)OC(C)(C)O1
InChIInChI=1S/C38H58O6S2Si/c1-28(26-41-47(7,8)35(2,3)4)34-23-32(42-36(5,6)44-34)22-31(39)24-37(45-20-15-21-46-37)25-33-27-40-38(43-33,29-16-11-9-12-17-29)30-18-13-10-14-19-30/h9-14,16-19,28,31-34,39H,15,20-27H2,1-8H3/t28-,31-,32+,33+,34+/m0/s1
InChIKeyDVASRNLIIQSMKT-NFEPRVOESA-N
MW703.10 g/mol
LogP8.97
Rot. Bonds12

About (2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol

(2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol (PubChem CID 11146902) has the molecular formula C38H58O6S2Si and a molecular weight of 703.10 g/mol. Its IUPAC name is (2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol
PubChem CID11146902
Molecular FormulaC38H58O6S2Si
Molecular Weight703.10 g/mol
Exact Mass702.34
IUPAC Name(2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol
SMILESC[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](C[C@H](O)CC2(C[C@@H]3COC(c4ccccc4)(c4ccccc4)O3)SCCCS2)OC(C)(C)O1
InChIInChI=1S/C38H58O6S2Si/c1-28(26-41-47(7,8)35(2,3)4)34-23-32(42-36(5,6)44-34)22-31(39)24-37(45-20-15-21-46-37)25-33-27-40-38(43-33,29-16-11-9-12-17-29)30-18-13-10-14-19-30/h9-14,16-19,28,31-34,39H,15,20-27H2,1-8H3/t28-,31-,32+,33+,34+/m0/s1
InChIKeyDVASRNLIIQSMKT-NFEPRVOESA-N
XLogP8.97
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.10
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol with MolForge

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Related Compounds

D-ribo-Hexose, 3-deoxy-6-O-[(1,1-dimethylethyl)diphenylsilyl]-5-C-methyl-2-O-methyl-4-O-(phenylmethyl)-, cyclic 1,2-ethanediyl dithioacetal
CID 165366570
(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
(6R,8R,11S)-2-[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-2-hydroxy-5-methylhexyl]-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 10909094
(2S,4S)-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]-6-[tert-butyl(diphenyl)silyl]oxy-4-triethylsilyloxyhexan-2-ol
CID 10975003
tert-butyl-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentan-3-yl]oxy-dimethylsilane
CID 11018085
(2S,4S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-phenylmethoxy-6-trityloxyhexan-2-ol
CID 11366557
(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
[(4R,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol
CID 11683001
[(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol
CID 11690076
(2S,3S,5R,7R,9S,11S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-ol
CID 11693422
(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol
CID 11813902

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol (CID 11146902) is (2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol is C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](C[C@H](O)CC2(C[C@@H]3COC(c4ccccc4)(c4ccccc4)O3)SCCCS2)OC(C)(C)O1.
What is the InChIKey of (2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol?
The InChIKey is DVASRNLIIQSMKT-NFEPRVOESA-N. The full InChI is InChI=1S/C38H58O6S2Si/c1-28(26-41-47(7,8)35(2,3)4)34-23-32(42-36(5,6)44-34)22-31(39)24-37(45-20-15-21-46-37)25-33-27-40-38(43-33,29-16-11-9-12-17-29)30-18-13-10-14-19-30/h9-14,16-19,28,31-34,39H,15,20-27H2,1-8H3/t28-,31-,32+,33+,34+/m0/s1.
What are the key properties of (2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol?
(2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol has a molecular weight of 703.10 g/mol, XLogP of 8.97, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol is sourced from PubChem (CID 11146902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).