[(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate

C50H65NO9Si2 — CID 134883387

IUPAC[(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
SMILESCC(C)C(C)(C)[Si](C)(C)OC[C@H](O)[C@H]1ON2O[C@H](O[C@@H]3CCCC[C@H]3c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C50H65NO9Si2/c1-34(2)50(3,4)62(7,8)55-33-40(52)43-46(61(5,6)38-29-19-12-20-30-38)42-44(57-47(53)36-25-15-10-16-26-36)45(58-48(54)37-27-17-11-18-28-37)49(60-51(42)59-43)56-41-32-22-21-31-39(41)35-23-13-9-14-24-35/h9-20,23-30,34,39-46,49,52H,21-22,31-33H2,1-8H3/t39-,40-,41+,42+,43+,44-,45+,46+,49-/m0/s1
InChIKeyPXAFTLDNLRHBAM-OSELQLJASA-N
MW880.24 g/mol
LogP9.44
Rot. Bonds15

About [(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate

[(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate (PubChem CID 134883387) has the molecular formula C50H65NO9Si2 and a molecular weight of 880.24 g/mol. Its IUPAC name is [(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
PubChem CID134883387
Molecular FormulaC50H65NO9Si2
Molecular Weight880.24 g/mol
Exact Mass879.42
IUPAC Name[(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
SMILESCC(C)C(C)(C)[Si](C)(C)OC[C@H](O)[C@H]1ON2O[C@H](O[C@@H]3CCCC[C@H]3c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C50H65NO9Si2/c1-34(2)50(3,4)62(7,8)55-33-40(52)43-46(61(5,6)38-29-19-12-20-30-38)42-44(57-47(53)36-25-15-10-16-26-36)45(58-48(54)37-27-17-11-18-28-37)49(60-51(42)59-43)56-41-32-22-21-31-39(41)35-23-13-9-14-24-35/h9-20,23-30,34,39-46,49,52H,21-22,31-33H2,1-8H3/t39-,40-,41+,42+,43+,44-,45+,46+,49-/m0/s1
InChIKeyPXAFTLDNLRHBAM-OSELQLJASA-N
XLogP9.44
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.24
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
The IUPAC name of [(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate (CID 134883387) is [(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
The canonical SMILES for [(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate is CC(C)C(C)(C)[Si](C)(C)OC[C@H](O)[C@H]1ON2O[C@H](O[C@@H]3CCCC[C@H]3c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1[Si](C)(C)c1ccccc1.
What is the InChIKey of [(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
The InChIKey is PXAFTLDNLRHBAM-OSELQLJASA-N. The full InChI is InChI=1S/C50H65NO9Si2/c1-34(2)50(3,4)62(7,8)55-33-40(52)43-46(61(5,6)38-29-19-12-20-30-38)42-44(57-47(53)36-25-15-10-16-26-36)45(58-48(54)37-27-17-11-18-28-37)49(60-51(42)59-43)56-41-32-22-21-31-39(41)35-23-13-9-14-24-35/h9-20,23-30,34,39-46,49,52H,21-22,31-33H2,1-8H3/t39-,40-,41+,42+,43+,44-,45+,46+,49-/m0/s1.
What are the key properties of [(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
[(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate has a molecular weight of 880.24 g/mol, XLogP of 9.44, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aR,4S,5R,6S)-5-benzoyloxy-2-[(1S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-6-[(1R,2S)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate is sourced from PubChem (CID 134883387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).