(2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol

C41H66O8S2Si — CID 11735394

IUPAC(2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol
SMILESCC1[C@@H](OCc2ccccc2)[C@H](O)[C@@H](CO)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C1(C[C@H](O)[C@@H](C)[C@H](O)CCCCOCc2ccccc2)SCCCS1
InChIInChI=1S/C41H66O8S2Si/c1-29(33(43)21-14-15-22-46-27-31-17-10-8-11-18-31)34(44)25-41(50-23-16-24-51-41)39(49-52(6,7)40(3,4)5)38-30(2)37(36(45)35(26-42)48-38)47-28-32-19-12-9-13-20-32/h8-13,17-20,29-30,33-39,42-45H,14-16,21-28H2,1-7H3/t29-,30?,33+,34-,35+,36+,37+,38+,39-/m0/s1
InChIKeyKRDOMFUVWGSYTG-GFXGIXADSA-N
MW779.19 g/mol
LogP7.42
Rot. Bonds19

About (2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol

(2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol (PubChem CID 11735394) has the molecular formula C41H66O8S2Si and a molecular weight of 779.19 g/mol. Its IUPAC name is (2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol.

Molecular Properties

Compound Name(2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol
PubChem CID11735394
Molecular FormulaC41H66O8S2Si
Molecular Weight779.19 g/mol
Exact Mass778.40
IUPAC Name(2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol
SMILESCC1[C@@H](OCc2ccccc2)[C@H](O)[C@@H](CO)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C1(C[C@H](O)[C@@H](C)[C@H](O)CCCCOCc2ccccc2)SCCCS1
InChIInChI=1S/C41H66O8S2Si/c1-29(33(43)21-14-15-22-46-27-31-17-10-8-11-18-31)34(44)25-41(50-23-16-24-51-41)39(49-52(6,7)40(3,4)5)38-30(2)37(36(45)35(26-42)48-38)47-28-32-19-12-9-13-20-32/h8-13,17-20,29-30,33-39,42-45H,14-16,21-28H2,1-7H3/t29-,30?,33+,34-,35+,36+,37+,38+,39-/m0/s1
InChIKeyKRDOMFUVWGSYTG-GFXGIXADSA-N
XLogP7.42
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.19
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol 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
[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 6610885
Ethyl 2,3,4-tri-O-benzyl-b-D-thiogalactopyranoside
CID 2829379
(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,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 10929124
[(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
CID 11006229
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
(2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol
CID 11104622
(1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol
CID 11145605
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol?
The IUPAC name of (2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol (CID 11735394) is (2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol.
What is the SMILES notation for (2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol?
The canonical SMILES for (2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol is CC1[C@@H](OCc2ccccc2)[C@H](O)[C@@H](CO)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C1(C[C@H](O)[C@@H](C)[C@H](O)CCCCOCc2ccccc2)SCCCS1.
What is the InChIKey of (2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol?
The InChIKey is KRDOMFUVWGSYTG-GFXGIXADSA-N. The full InChI is InChI=1S/C41H66O8S2Si/c1-29(33(43)21-14-15-22-46-27-31-17-10-8-11-18-31)34(44)25-41(50-23-16-24-51-41)39(49-52(6,7)40(3,4)5)38-30(2)37(36(45)35(26-42)48-38)47-28-32-19-12-9-13-20-32/h8-13,17-20,29-30,33-39,42-45H,14-16,21-28H2,1-7H3/t29-,30?,33+,34-,35+,36+,37+,38+,39-/m0/s1.
What are the key properties of (2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol?
(2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol has a molecular weight of 779.19 g/mol, XLogP of 7.42, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol is sourced from PubChem (CID 11735394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).