(1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol

C36H62O5S2Si — CID 177436903

IUPAC(1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol
SMILESC[C@H](CCO[Si](C)(C)C(C)(C)C)C1([C@H](O)C[C@@H]2CCC[C@]3(CCC[C@@H](CCCCOCc4ccccc4)O3)O2)SCCCS1
InChIInChI=1S/C36H62O5S2Si/c1-29(20-24-39-44(5,6)34(2,3)4)36(42-25-14-26-43-36)33(37)27-32-19-13-22-35(41-32)21-12-18-31(40-35)17-10-11-23-38-28-30-15-8-7-9-16-30/h7-9,15-16,29,31-33,37H,10-14,17-28H2,1-6H3/t29-,31-,32+,33-,35+/m1/s1
InChIKeySQPSTVCNLOMJBV-PNQOGVIWSA-N
MW667.11 g/mol
LogP9.57
Rot. Bonds15

About (1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol

(1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol (PubChem CID 177436903) has the molecular formula C36H62O5S2Si and a molecular weight of 667.11 g/mol. Its IUPAC name is (1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol
PubChem CID177436903
Molecular FormulaC36H62O5S2Si
Molecular Weight667.11 g/mol
Exact Mass666.38
IUPAC Name(1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol
SMILESC[C@H](CCO[Si](C)(C)C(C)(C)C)C1([C@H](O)C[C@@H]2CCC[C@]3(CCC[C@@H](CCCCOCc4ccccc4)O3)O2)SCCCS1
InChIInChI=1S/C36H62O5S2Si/c1-29(20-24-39-44(5,6)34(2,3)4)36(42-25-14-26-43-36)33(37)27-32-19-13-22-35(41-32)21-12-18-31(40-35)17-10-11-23-38-28-30-15-8-7-9-16-30/h7-9,15-16,29,31-33,37H,10-14,17-28H2,1-6H3/t29-,31-,32+,33-,35+/m1/s1
InChIKeySQPSTVCNLOMJBV-PNQOGVIWSA-N
XLogP9.57
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.11
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol 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-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane
CID 10917661
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,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-4-ol
CID 11061458
(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,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol
CID 11813902
(2S,3S)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-4-trityloxybutan-2-ol
CID 15415898
(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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol?
The IUPAC name of (1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol (CID 177436903) is (1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol?
The canonical SMILES for (1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol is C[C@H](CCO[Si](C)(C)C(C)(C)C)C1([C@H](O)C[C@@H]2CCC[C@]3(CCC[C@@H](CCCCOCc4ccccc4)O3)O2)SCCCS1.
What is the InChIKey of (1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol?
The InChIKey is SQPSTVCNLOMJBV-PNQOGVIWSA-N. The full InChI is InChI=1S/C36H62O5S2Si/c1-29(20-24-39-44(5,6)34(2,3)4)36(42-25-14-26-43-36)33(37)27-32-19-13-22-35(41-32)21-12-18-31(40-35)17-10-11-23-38-28-30-15-8-7-9-16-30/h7-9,15-16,29,31-33,37H,10-14,17-28H2,1-6H3/t29-,31-,32+,33-,35+/m1/s1.
What are the key properties of (1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol?
(1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol has a molecular weight of 667.11 g/mol, XLogP of 9.57, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol is sourced from PubChem (CID 177436903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).