(3S)-3-[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-1-ol

C64H112O12S4Si2 — CID 139057662

IUPAC(3S)-3-[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-1-ol
SMILESCOC1(OC)C[C@H](COCc2ccccc2)O[C@H](CC2(C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)SCCCS2)C1.COC1(OC)C[C@H](COCc2ccccc2)O[C@H](CC2(C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)SCCCS2)C1
InChIInChI=1S/2C32H56O6S2Si/c2*1-29(2,3)41(8,9)38-28(16-17-33)30(4,5)32(39-18-13-19-40-32)22-26-20-31(34-6,35-7)21-27(37-26)24-36-23-25-14-11-10-12-15-25/h2*10-12,14-15,26-28,33H,13,16-24H2,1-9H3/t2*26-,27+,28-/m00/s1
InChIKeyFXSHRDZDLOGXJW-GOJLZVFISA-N
MW1258.03 g/mol
LogP14.99
Rot. Bonds28

About (3S)-3-[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-1-ol

(3S)-3-[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-1-ol (PubChem CID 139057662) has the molecular formula C64H112O12S4Si2 and a molecular weight of 1258.03 g/mol. Its IUPAC name is (3S)-3-[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-1-ol.

Molecular Properties

Compound Name(3S)-3-[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-1-ol
PubChem CID139057662
Molecular FormulaC64H112O12S4Si2
Molecular Weight1258.03 g/mol
Exact Mass1256.66
IUPAC Name(3S)-3-[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-1-ol
SMILESCOC1(OC)C[C@H](COCc2ccccc2)O[C@H](CC2(C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)SCCCS2)C1.COC1(OC)C[C@H](COCc2ccccc2)O[C@H](CC2(C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)SCCCS2)C1
InChIInChI=1S/2C32H56O6S2Si/c2*1-29(2,3)41(8,9)38-28(16-17-33)30(4,5)32(39-18-13-19-40-32)22-26-20-31(34-6,35-7)21-27(37-26)24-36-23-25-14-11-10-12-15-25/h2*10-12,14-15,26-28,33H,13,16-24H2,1-9H3/t2*26-,27+,28-/m00/s1
InChIKeyFXSHRDZDLOGXJW-GOJLZVFISA-N
XLogP14.99
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.03
LogP ≤ 514.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S)-3-[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-1-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
2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate
CID 11445814
(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
[(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
(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
(1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol
CID 134930701
[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexyl]-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]methanol
CID 134936239

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[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-1-ol?
The IUPAC name of (3S)-3-[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-1-ol (CID 139057662) is (3S)-3-[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-1-ol.
What is the SMILES notation for (3S)-3-[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-1-ol?
The canonical SMILES for (3S)-3-[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-1-ol is COC1(OC)C[C@H](COCc2ccccc2)O[C@H](CC2(C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)SCCCS2)C1.COC1(OC)C[C@H](COCc2ccccc2)O[C@H](CC2(C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)SCCCS2)C1.
What is the InChIKey of (3S)-3-[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-1-ol?
The InChIKey is FXSHRDZDLOGXJW-GOJLZVFISA-N. The full InChI is InChI=1S/2C32H56O6S2Si/c2*1-29(2,3)41(8,9)38-28(16-17-33)30(4,5)32(39-18-13-19-40-32)22-26-20-31(34-6,35-7)21-27(37-26)24-36-23-25-14-11-10-12-15-25/h2*10-12,14-15,26-28,33H,13,16-24H2,1-9H3/t2*26-,27+,28-/m00/s1.
What are the key properties of (3S)-3-[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-1-ol?
(3S)-3-[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-1-ol has a molecular weight of 1258.03 g/mol, XLogP of 14.99, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[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-1-ol is sourced from PubChem (CID 139057662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).