(3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol

C57H76O12SSi — CID 134982161

IUPAC(3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol
SMILESCOCO[C@H]1[C@@H]2O[C@]3(CC[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)CC[C@H]2O[C@@H](C(O)C([C@H](C)C2O[C@@]3(CCCCO3)CC[C@H]2C)S(=O)(=O)c2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C57H76O12SSi/c1-40-29-33-56(32-19-20-36-64-56)68-49(40)41(2)54(70(59,60)44-23-13-8-14-24-44)48(58)51-53(62-37-42-21-11-7-12-22-42)52(63-39-61-6)50-47(66-51)31-35-57(69-50)34-30-43(67-57)38-65-71(55(3,4)5,45-25-15-9-16-26-45)46-27-17-10-18-28-46/h7-18,21-28,40-41,43,47-54,58H,19-20,29-39H2,1-6H3/t40-,41-,43-,47-,48?,49?,50-,51+,52+,53-,54?,56+,57-/m1/s1
InChIKeyFPOOXKOXBVOENQ-ZAVNPGGGSA-N
MW1013.38 g/mol
LogP8.51
Rot. Bonds17

About (3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol

(3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol (PubChem CID 134982161) has the molecular formula C57H76O12SSi and a molecular weight of 1013.38 g/mol. Its IUPAC name is (3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol.

Molecular Properties

Compound Name(3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol
PubChem CID134982161
Molecular FormulaC57H76O12SSi
Molecular Weight1013.38 g/mol
Exact Mass1012.48
IUPAC Name(3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol
SMILESCOCO[C@H]1[C@@H]2O[C@]3(CC[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)CC[C@H]2O[C@@H](C(O)C([C@H](C)C2O[C@@]3(CCCCO3)CC[C@H]2C)S(=O)(=O)c2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C57H76O12SSi/c1-40-29-33-56(32-19-20-36-64-56)68-49(40)41(2)54(70(59,60)44-23-13-8-14-24-44)48(58)51-53(62-37-42-21-11-7-12-22-42)52(63-39-61-6)50-47(66-51)31-35-57(69-50)34-30-43(67-57)38-65-71(55(3,4)5,45-25-15-9-16-26-45)46-27-17-10-18-28-46/h7-18,21-28,40-41,43,47-54,58H,19-20,29-39H2,1-6H3/t40-,41-,43-,47-,48?,49?,50-,51+,52+,53-,54?,56+,57-/m1/s1
InChIKeyFPOOXKOXBVOENQ-ZAVNPGGGSA-N
XLogP8.51
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.38
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol with MolForge

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Related Compounds

t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273835
t-Butyldimethylsilyl 4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273858
[(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
(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol
CID 134844710
(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol
CID 134844711
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
(6S,8aS)-2-phenyl-6-phenylsulfanyl-8-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 134864444
(6S,8aR)-7-[(2S,5S)-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 134864446
(2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 134878555
O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate
CID 134886657
O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate
CID 134886783

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol?
The IUPAC name of (3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol (CID 134982161) is (3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol.
What is the SMILES notation for (3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol?
The canonical SMILES for (3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol is COCO[C@H]1[C@@H]2O[C@]3(CC[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)CC[C@H]2O[C@@H](C(O)C([C@H](C)C2O[C@@]3(CCCCO3)CC[C@H]2C)S(=O)(=O)c2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol?
The InChIKey is FPOOXKOXBVOENQ-ZAVNPGGGSA-N. The full InChI is InChI=1S/C57H76O12SSi/c1-40-29-33-56(32-19-20-36-64-56)68-49(40)41(2)54(70(59,60)44-23-13-8-14-24-44)48(58)51-53(62-37-42-21-11-7-12-22-42)52(63-39-61-6)50-47(66-51)31-35-57(69-50)34-30-43(67-57)38-65-71(55(3,4)5,45-25-15-9-16-26-45)46-27-17-10-18-28-46/h7-18,21-28,40-41,43,47-54,58H,19-20,29-39H2,1-6H3/t40-,41-,43-,47-,48?,49?,50-,51+,52+,53-,54?,56+,57-/m1/s1.
What are the key properties of (3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol?
(3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol has a molecular weight of 1013.38 g/mol, XLogP of 8.51, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol is sourced from PubChem (CID 134982161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).