(2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol

C59H98O6S6Si2 — CID 11228622

IUPAC(2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol
SMILESC=C[C@@H]([C@@H]1C[C@H](COCc2ccccc2)OC(C)(C)O1)[C@H](CC1(C[C@@H](O)CCCC2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC)C3(c4ccccc4)SCCCS3)SCCCS2)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C59H98O6S6Si2/c1-15-49(51-39-48(62-56(9,10)63-51)44-61-43-45-27-19-17-20-28-45)52(64-72(11,12)54(3,4)5)41-58(68-35-25-36-69-58)40-47(60)31-23-32-57(66-33-24-34-67-57)42-53(65-73(13,14)55(6,7)8)50(16-2)59(70-37-26-38-71-59)46-29-21-18-22-30-46/h15,17-22,27-30,47-53,60H,1,16,23-26,31-44H2,2-14H3/t47-,48+,49-,50-,51-,52-,53+/m0/s1
InChIKeyAQHDCPVUQHISBR-YRFFEHHKSA-N
MW1152.00 g/mol
LogP17.28
Rot. Bonds25

About (2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol

(2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol (PubChem CID 11228622) has the molecular formula C59H98O6S6Si2 and a molecular weight of 1152.00 g/mol. Its IUPAC name is (2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol
PubChem CID11228622
Molecular FormulaC59H98O6S6Si2
Molecular Weight1152.00 g/mol
Exact Mass1150.52
IUPAC Name(2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol
SMILESC=C[C@@H]([C@@H]1C[C@H](COCc2ccccc2)OC(C)(C)O1)[C@H](CC1(C[C@@H](O)CCCC2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC)C3(c4ccccc4)SCCCS3)SCCCS2)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C59H98O6S6Si2/c1-15-49(51-39-48(62-56(9,10)63-51)44-61-43-45-27-19-17-20-28-45)52(64-72(11,12)54(3,4)5)41-58(68-35-25-36-69-58)40-47(60)31-23-32-57(66-33-24-34-67-57)42-53(65-73(13,14)55(6,7)8)50(16-2)59(70-37-26-38-71-59)46-29-21-18-22-30-46/h15,17-22,27-30,47-53,60H,1,16,23-26,31-44H2,2-14H3/t47-,48+,49-,50-,51-,52-,53+/m0/s1
InChIKeyAQHDCPVUQHISBR-YRFFEHHKSA-N
XLogP17.28
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.00
LogP ≤ 517.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol with MolForge

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Related Compounds

(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
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
(1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol
CID 25105597
(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
tert-butyl-[3-[(1R,3S,5S,6S,8S,10S,11R,13R,14S)-8-ethylsulfanyl-10-(methoxymethoxy)-5,13-dimethyl-14-phenylmethoxy-13-(phenylmethoxymethyl)-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propoxy]-diphenylsilane
CID 44195618
t-Butyldimethylsilyl 4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273858
[(2S,3S,5R,6R)-3-[(1S,3R,8R,9R,10S,14S)-6,6-ditert-butyl-12,12-dimethyl-9-tri(propan-2-yl)silyloxy-2,5,7,11,13-pentaoxa-6-silatricyclo[8.4.0.03,8]tetradecan-14-yl]-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methanol
CID 102215803
(2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol
CID 102505082
(2S)-1-[2-[[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-3-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]propan-2-ol
CID 134874922

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol?
The IUPAC name of (2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol (CID 11228622) is (2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol?
The canonical SMILES for (2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol is C=C[C@@H]([C@@H]1C[C@H](COCc2ccccc2)OC(C)(C)O1)[C@H](CC1(C[C@@H](O)CCCC2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC)C3(c4ccccc4)SCCCS3)SCCCS2)SCCCS1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol?
The InChIKey is AQHDCPVUQHISBR-YRFFEHHKSA-N. The full InChI is InChI=1S/C59H98O6S6Si2/c1-15-49(51-39-48(62-56(9,10)63-51)44-61-43-45-27-19-17-20-28-45)52(64-72(11,12)54(3,4)5)41-58(68-35-25-36-69-58)40-47(60)31-23-32-57(66-33-24-34-67-57)42-53(65-73(13,14)55(6,7)8)50(16-2)59(70-37-26-38-71-59)46-29-21-18-22-30-46/h15,17-22,27-30,47-53,60H,1,16,23-26,31-44H2,2-14H3/t47-,48+,49-,50-,51-,52-,53+/m0/s1.
What are the key properties of (2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol?
(2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol has a molecular weight of 1152.00 g/mol, XLogP of 17.28, 25 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol is sourced from PubChem (CID 11228622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).