[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate

C44H62O15SSi — CID 10975001

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate
SMILESCCS[C@H](OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O
InChIInChI=1S/C44H62O15SSi/c1-13-60-41(49-24-32-35-37(57-43(9,10)56-35)38-40(55-32)59-44(11,12)58-38)39(54-29(5)48)36(53-28(4)47)34(52-27(3)46)33(51-26(2)45)25-50-61(42(6,7)8,30-20-16-14-17-21-30)31-22-18-15-19-23-31/h14-23,32-41H,13,24-25H2,1-12H3/t32-,33-,34+,35+,36+,37+,38-,39-,40-,41+/m1/s1
InChIKeyXGWRVJFRLJTFPW-CQOCRKAQSA-N
MW891.12 g/mol
LogP4.78
Rot. Bonds18

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate (PubChem CID 10975001) has the molecular formula C44H62O15SSi and a molecular weight of 891.12 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate
PubChem CID10975001
Molecular FormulaC44H62O15SSi
Molecular Weight891.12 g/mol
Exact Mass890.36
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate
SMILESCCS[C@H](OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O
InChIInChI=1S/C44H62O15SSi/c1-13-60-41(49-24-32-35-37(57-43(9,10)56-35)38-40(55-32)59-44(11,12)58-38)39(54-29(5)48)36(53-28(4)47)34(52-27(3)46)33(51-26(2)45)25-50-61(42(6,7)8,30-20-16-14-17-21-30)31-22-18-15-19-23-31/h14-23,32-41H,13,24-25H2,1-12H3/t32-,33-,34+,35+,36+,37+,38-,39-,40-,41+/m1/s1
InChIKeyXGWRVJFRLJTFPW-CQOCRKAQSA-N
XLogP4.78
TPSA169.81 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.12
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate with MolForge

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Related Compounds

(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 20739026
(6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl acetate
CID 73058964
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 101090345
[(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 134835533
[(6R)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 134864636
[(6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 134864703
[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 134878701
[(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 135022561
tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane
CID 135022874
Oxane, 3,4,5-triacetoxy-2-(tert-butyl)diphenylsiloxymethyl-6-methoxy-
CID 617728
Diphenyl-[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methylsulfanyl]ethyl]phosphane
CID 618689
Methyl 2,3,4-tri-O-acetyl-6-O-tert-butyldiphenylsilyl-A-D-glucopyranoside
CID 2795280

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate (CID 10975001) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate is CCS[C@H](OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate?
The InChIKey is XGWRVJFRLJTFPW-CQOCRKAQSA-N. The full InChI is InChI=1S/C44H62O15SSi/c1-13-60-41(49-24-32-35-37(57-43(9,10)56-35)38-40(55-32)59-44(11,12)58-38)39(54-29(5)48)36(53-28(4)47)34(52-27(3)46)33(51-26(2)45)25-50-61(42(6,7)8,30-20-16-14-17-21-30)31-22-18-15-19-23-31/h14-23,32-41H,13,24-25H2,1-12H3/t32-,33-,34+,35+,36+,37+,38-,39-,40-,41+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate has a molecular weight of 891.12 g/mol, XLogP of 4.78, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate is sourced from PubChem (CID 10975001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).