S-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate

C40H75N3O7SSi3 — CID 174030491

IUPACS-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](CC(=O)Sc2ccccn2)O[C@]2(C[C@H](N)C3O[C@H](CC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3O2)C[C@@H]1N
InChIInChI=1S/C40H75N3O7SSi3/c1-14-54(15-2,16-3)50-37-31(42)26-40(48-33(37)24-35(44)51-34-19-17-18-22-43-34)25-30(41)36-32(47-40)23-28(46-36)20-21-29(49-53(12,13)39(7,8)9)27-45-52(10,11)38(4,5)6/h17-19,22,28-33,36-37H,14-16,20-21,23-27,41-42H2,1-13H3/t28-,29-,30+,31+,32?,33+,36?,37+,40-/m1/s1
InChIKeyYSSDXNZHBSVRCH-VMPNBWOLSA-N
MW826.38 g/mol
LogP8.76
Rot. Bonds16

About S-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate

S-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate (PubChem CID 174030491) has the molecular formula C40H75N3O7SSi3 and a molecular weight of 826.38 g/mol. Its IUPAC name is S-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate.

Molecular Properties

Compound NameS-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate
PubChem CID174030491
Molecular FormulaC40H75N3O7SSi3
Molecular Weight826.38 g/mol
Exact Mass825.46
IUPAC NameS-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](CC(=O)Sc2ccccn2)O[C@]2(C[C@H](N)C3O[C@H](CC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3O2)C[C@@H]1N
InChIInChI=1S/C40H75N3O7SSi3/c1-14-54(15-2,16-3)50-37-31(42)26-40(48-33(37)24-35(44)51-34-19-17-18-22-43-34)25-30(41)36-32(47-40)23-28(46-36)20-21-29(49-53(12,13)39(7,8)9)27-45-52(10,11)38(4,5)6/h17-19,22,28-33,36-37H,14-16,20-21,23-27,41-42H2,1-13H3/t28-,29-,30+,31+,32?,33+,36?,37+,40-/m1/s1
InChIKeyYSSDXNZHBSVRCH-VMPNBWOLSA-N
XLogP8.76
TPSA137.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.38
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze S-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate?
The IUPAC name of S-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate (CID 174030491) is S-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate.
What is the SMILES notation for S-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate?
The canonical SMILES for S-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate is CC[Si](CC)(CC)O[C@@H]1[C@H](CC(=O)Sc2ccccn2)O[C@]2(C[C@H](N)C3O[C@H](CC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3O2)C[C@@H]1N.
What is the InChIKey of S-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate?
The InChIKey is YSSDXNZHBSVRCH-VMPNBWOLSA-N. The full InChI is InChI=1S/C40H75N3O7SSi3/c1-14-54(15-2,16-3)50-37-31(42)26-40(48-33(37)24-35(44)51-34-19-17-18-22-43-34)25-30(41)36-32(47-40)23-28(46-36)20-21-29(49-53(12,13)39(7,8)9)27-45-52(10,11)38(4,5)6/h17-19,22,28-33,36-37H,14-16,20-21,23-27,41-42H2,1-13H3/t28-,29-,30+,31+,32?,33+,36?,37+,40-/m1/s1.
What are the key properties of S-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate?
S-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate has a molecular weight of 826.38 g/mol, XLogP of 8.76, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl 2-[(2R,2'S,3'S,4'S,5R,7S)-4',7-diamino-2-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3'-triethylsilyloxyspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanethioate is sourced from PubChem (CID 174030491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).