(2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol

C36H58O5S2Si — CID 10908505

IUPAC(2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol
SMILESCCC[C@H](CC1(C[C@@H](O)C[C@H](C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC)OC)SCCCS1)OC
InChIInChI=1S/C36H58O5S2Si/c1-8-16-31(39-6)28-36(42-23-15-24-43-36)27-29(37)25-32(40-7)26-30(38-5)21-22-41-44(35(2,3)4,33-17-11-9-12-18-33)34-19-13-10-14-20-34/h9-14,17-20,29-32,37H,8,15-16,21-28H2,1-7H3/t29-,30-,31+,32+/m0/s1
InChIKeyOECMBGRDHYWDJH-GASGPIRDSA-N
MW663.08 g/mol
LogP7.29
Rot. Bonds19

About (2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol

(2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol (PubChem CID 10908505) has the molecular formula C36H58O5S2Si and a molecular weight of 663.08 g/mol. Its IUPAC name is (2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol.

Molecular Properties

Compound Name(2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol
PubChem CID10908505
Molecular FormulaC36H58O5S2Si
Molecular Weight663.08 g/mol
Exact Mass662.35
IUPAC Name(2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol
SMILESCCC[C@H](CC1(C[C@@H](O)C[C@H](C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC)OC)SCCCS1)OC
InChIInChI=1S/C36H58O5S2Si/c1-8-16-31(39-6)28-36(42-23-15-24-43-36)27-29(37)25-32(40-7)26-30(38-5)21-22-41-44(35(2,3)4,33-17-11-9-12-18-33)34-19-13-10-14-20-34/h9-14,17-20,29-32,37H,8,15-16,21-28H2,1-7H3/t29-,30-,31+,32+/m0/s1
InChIKeyOECMBGRDHYWDJH-GASGPIRDSA-N
XLogP7.29
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.08
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol with MolForge

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Related Compounds

(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol
CID 11071805
(E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol
CID 59053274
(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dithian-2-yl]butan-2-ol
CID 134878532
4-[Tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol
CID 134906130
(4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol
CID 134928318
Tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane
CID 134936485
(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol
CID 139116864
(3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol
CID 139249748
(3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol
CID 101414683
Methyl 6-O-(t-butyldiphenylsilyl)-1-thio-beta-D-galactopyranoside
CID 10718325
(3R,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol
CID 60038021
(6R)-2,2,26,26-tetramethyl-3,3-diphenyl-4,8-dioxa-25-thia-3-silaheptacosan-6-ol
CID 67391823

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol?
The IUPAC name of (2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol (CID 10908505) is (2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol.
What is the SMILES notation for (2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol?
The canonical SMILES for (2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol is CCC[C@H](CC1(C[C@@H](O)C[C@H](C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC)OC)SCCCS1)OC.
What is the InChIKey of (2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol?
The InChIKey is OECMBGRDHYWDJH-GASGPIRDSA-N. The full InChI is InChI=1S/C36H58O5S2Si/c1-8-16-31(39-6)28-36(42-23-15-24-43-36)27-29(37)25-32(40-7)26-30(38-5)21-22-41-44(35(2,3)4,33-17-11-9-12-18-33)34-19-13-10-14-20-34/h9-14,17-20,29-32,37H,8,15-16,21-28H2,1-7H3/t29-,30-,31+,32+/m0/s1.
What are the key properties of (2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol?
(2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol has a molecular weight of 663.08 g/mol, XLogP of 7.29, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethoxy-1-[2-[(2R)-2-methoxypentyl]-1,3-dithian-2-yl]octan-2-ol is sourced from PubChem (CID 10908505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).