[(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

C46H74O9SSi2 — CID 102215803

IUPAC[(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
SMILESCC(C)[Si](O[C@@H]1[C@H]2OC(C)(C)O[C@@H]([C@H]3C[C@@H](OCc4ccccc4)[C@@H](Sc4ccccc4)O[C@@H]3CO)[C@@H]2O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C46H74O9SSi2/c1-29(2)57(30(3)4,31(5)6)54-42-39-37(28-49-58(55-39,44(7,8)9)45(10,11)12)50-40-38(52-46(13,14)53-41(40)42)34-25-35(48-27-32-21-17-15-18-22-32)43(51-36(34)26-47)56-33-23-19-16-20-24-33/h15-24,29-31,34-43,47H,25-28H2,1-14H3/t34-,35+,36+,37+,38-,39+,40-,41-,42-,43+/m0/s1
InChIKeyLYFMDIXWPZGEIY-COTSAPDCSA-N
MW859.33 g/mol
LogP10.39
Rot. Bonds12

About [(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

[(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 (PubChem CID 102215803) has the molecular formula C46H74O9SSi2 and a molecular weight of 859.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102215803
Molecular FormulaC46H74O9SSi2
Molecular Weight859.33 g/mol
Exact Mass858.46
IUPAC Name[(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
SMILESCC(C)[Si](O[C@@H]1[C@H]2OC(C)(C)O[C@@H]([C@H]3C[C@@H](OCc4ccccc4)[C@@H](Sc4ccccc4)O[C@@H]3CO)[C@@H]2O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C46H74O9SSi2/c1-29(2)57(30(3)4,31(5)6)54-42-39-37(28-49-58(55-39,44(7,8)9)45(10,11)12)50-40-38(52-46(13,14)53-41(40)42)34-25-35(48-27-32-21-17-15-18-22-32)43(51-36(34)26-47)56-33-23-19-16-20-24-33/h15-24,29-31,34-43,47H,25-28H2,1-14H3/t34-,35+,36+,37+,38-,39+,40-,41-,42-,43+/m0/s1
InChIKeyLYFMDIXWPZGEIY-COTSAPDCSA-N
XLogP10.39
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.33
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 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

(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 126757694
(1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol
CID 15521065
[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
CID 21607912
Phenyl-(4,6-O-benzylidene-beta-D-galactopyranosyl)-1,4-(1-thio-beta-D-glucopyranoside)
CID 45100519
t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273835
t-Butyldimethylsilyl 4-O-benzyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273843
t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl) benzyl]-beta-D-glucopyranose
CID 45273853
t-Butyldimethylsilyl 4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273858
t-Butyldimethylsilyl 3-O-acetyl-4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273863
t-Butyldimethylsilyl 3-O-acetyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273869
1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-1-[(2R,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-prop-2-enyloxolan-3-yl]propan-2-ol
CID 134852540
(6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 134864442

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)[Si](O[C@@H]1[C@H]2OC(C)(C)O[C@@H]([C@H]3C[C@@H](OCc4ccccc4)[C@@H](Sc4ccccc4)O[C@@H]3CO)[C@@H]2O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12)(C(C)C)C(C)C.
What is the InChIKey of [(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?
The InChIKey is LYFMDIXWPZGEIY-COTSAPDCSA-N. The full InChI is InChI=1S/C46H74O9SSi2/c1-29(2)57(30(3)4,31(5)6)54-42-39-37(28-49-58(55-39,44(7,8)9)45(10,11)12)50-40-38(52-46(13,14)53-41(40)42)34-25-35(48-27-32-21-17-15-18-22-32)43(51-36(34)26-47)56-33-23-19-16-20-24-33/h15-24,29-31,34-43,47H,25-28H2,1-14H3/t34-,35+,36+,37+,38-,39+,40-,41-,42-,43+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 859.33 g/mol, XLogP of 10.39, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102215803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).