[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate

C43H68O7SSi2 — CID 51355124

IUPAC[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
SMILESC=C(C[C@H](O)C[C@]1(OC)O[C@H](C[C@H](CC(=O)SC(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C)C[Si](C)(C)C
InChIInChI=1S/C43H68O7SSi2/c1-31(30-52(12,13)14)25-33(45)29-43(47-11)42(9,10)38(48-32(2)44)27-34(49-43)26-35(28-39(46)51-40(3,4)5)50-53(41(6,7)8,36-21-17-15-18-22-36)37-23-19-16-20-24-37/h15-24,33-35,38,45H,1,25-30H2,2-14H3/t33-,34+,35+,38-,43-/m0/s1
InChIKeyZNACNGUWWFUCQB-OLGNQPCDSA-N
MW785.25 g/mol
LogP8.90
Rot. Bonds16

About [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate

[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate (PubChem CID 51355124) has the molecular formula C43H68O7SSi2 and a molecular weight of 785.25 g/mol. Its IUPAC name is [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
PubChem CID51355124
Molecular FormulaC43H68O7SSi2
Molecular Weight785.25 g/mol
Exact Mass784.42
IUPAC Name[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
SMILESC=C(C[C@H](O)C[C@]1(OC)O[C@H](C[C@H](CC(=O)SC(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C)C[Si](C)(C)C
InChIInChI=1S/C43H68O7SSi2/c1-31(30-52(12,13)14)25-33(45)29-43(47-11)42(9,10)38(48-32(2)44)27-34(49-43)26-35(28-39(46)51-40(3,4)5)50-53(41(6,7)8,36-21-17-15-18-22-36)37-23-19-16-20-24-37/h15-24,33-35,38,45H,1,25-30H2,2-14H3/t33-,34+,35+,38-,43-/m0/s1
InChIKeyZNACNGUWWFUCQB-OLGNQPCDSA-N
XLogP8.90
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.25
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate?
The IUPAC name of [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate (CID 51355124) is [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate?
The canonical SMILES for [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate is C=C(C[C@H](O)C[C@]1(OC)O[C@H](C[C@H](CC(=O)SC(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C)C[Si](C)(C)C.
What is the InChIKey of [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate?
The InChIKey is ZNACNGUWWFUCQB-OLGNQPCDSA-N. The full InChI is InChI=1S/C43H68O7SSi2/c1-31(30-52(12,13)14)25-33(45)29-43(47-11)42(9,10)38(48-32(2)44)27-34(49-43)26-35(28-39(46)51-40(3,4)5)50-53(41(6,7)8,36-21-17-15-18-22-36)37-23-19-16-20-24-37/h15-24,33-35,38,45H,1,25-30H2,2-14H3/t33-,34+,35+,38-,43-/m0/s1.
What are the key properties of [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate?
[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate has a molecular weight of 785.25 g/mol, XLogP of 8.90, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 51355124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).