[(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

C50H78O7S2Si2 — CID 134936239

IUPAC[(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
SMILESCOCCOCO[C@@H](CC1(C(O)[C@H]2CC[C@H](COCc3ccccc3)C[C@H]2O[Si](C)(C)C(C)(C)C)SCCCS1)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C50H78O7S2Si2/c1-39(35-56-61(49(5,6)7,42-23-16-12-17-24-42)43-25-18-13-19-26-43)46(55-38-53-30-29-52-8)34-50(58-31-20-32-59-50)47(51)44-28-27-41(37-54-36-40-21-14-11-15-22-40)33-45(44)57-60(9,10)48(2,3)4/h11-19,21-26,39,41,44-47,51H,20,27-38H2,1-10H3/t39-,41+,44+,45-,46+,47?/m1/s1
InChIKeyKNSSVEYWTAREOH-WYLLHODRSA-N
MW911.47 g/mol
LogP10.55
Rot. Bonds22

About [(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

[(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 (PubChem CID 134936239) has the molecular formula C50H78O7S2Si2 and a molecular weight of 911.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134936239
Molecular FormulaC50H78O7S2Si2
Molecular Weight911.47 g/mol
Exact Mass910.47
IUPAC Name[(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
SMILESCOCCOCO[C@@H](CC1(C(O)[C@H]2CC[C@H](COCc3ccccc3)C[C@H]2O[Si](C)(C)C(C)(C)C)SCCCS1)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C50H78O7S2Si2/c1-39(35-56-61(49(5,6)7,42-23-16-12-17-24-42)43-25-18-13-19-26-43)46(55-38-53-30-29-52-8)34-50(58-31-20-32-59-50)47(51)44-28-27-41(37-54-36-40-21-14-11-15-22-40)33-45(44)57-60(9,10)48(2,3)4/h11-19,21-26,39,41,44-47,51H,20,27-38H2,1-10H3/t39-,41+,44+,45-,46+,47?/m1/s1
InChIKeyKNSSVEYWTAREOH-WYLLHODRSA-N
XLogP10.55
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.47
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol
CID 11104622
(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
3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol
CID 11735299
(2R,3S)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol
CID 15415897
(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
(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
(S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 134970302
(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
(1R,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 139249846
2-[Hydroxy-[2-[4-hydroxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]methyl]-5-(phenylmethoxymethyl)cyclohexan-1-ol
CID 21678559

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCCOCO[C@@H](CC1(C(O)[C@H]2CC[C@H](COCc3ccccc3)C[C@H]2O[Si](C)(C)C(C)(C)C)SCCCS1)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is KNSSVEYWTAREOH-WYLLHODRSA-N. The full InChI is InChI=1S/C50H78O7S2Si2/c1-39(35-56-61(49(5,6)7,42-23-16-12-17-24-42)43-25-18-13-19-26-43)46(55-38-53-30-29-52-8)34-50(58-31-20-32-59-50)47(51)44-28-27-41(37-54-36-40-21-14-11-15-22-40)33-45(44)57-60(9,10)48(2,3)4/h11-19,21-26,39,41,44-47,51H,20,27-38H2,1-10H3/t39-,41+,44+,45-,46+,47?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 911.47 g/mol, XLogP of 10.55, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134936239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).