methyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate

C22H33NO7Si — CID 10527594

IUPACmethyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate
SMILESCCCCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@H](C(=O)OC)[C@H]([Si](C)(C)C)ON2O1
InChIInChI=1S/C22H33NO7Si/c1-6-7-13-27-17-14-16(28-20(24)15-11-9-8-10-12-15)19-18(21(25)26-2)22(31(3,4)5)30-23(19)29-17/h8-12,16-19,22H,6-7,13-14H2,1-5H3/t16-,17-,18+,19-,22+/m1/s1
InChIKeyFKWCKBPDTBORFL-MRSOFBGISA-N
MW451.59 g/mol
LogP3.34
Rot. Bonds8

About methyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate

methyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate (PubChem CID 10527594) has the molecular formula C22H33NO7Si and a molecular weight of 451.59 g/mol. Its IUPAC name is methyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate
PubChem CID10527594
Molecular FormulaC22H33NO7Si
Molecular Weight451.59 g/mol
Exact Mass451.20
IUPAC Namemethyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate
SMILESCCCCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@H](C(=O)OC)[C@H]([Si](C)(C)C)ON2O1
InChIInChI=1S/C22H33NO7Si/c1-6-7-13-27-17-14-16(28-20(24)15-11-9-8-10-12-15)19-18(21(25)26-2)22(31(3,4)5)30-23(19)29-17/h8-12,16-19,22H,6-7,13-14H2,1-5H3/t16-,17-,18+,19-,22+/m1/s1
InChIKeyFKWCKBPDTBORFL-MRSOFBGISA-N
XLogP3.34
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate?
The IUPAC name of methyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate (CID 10527594) is methyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate?
The canonical SMILES for methyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate is CCCCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@H](C(=O)OC)[C@H]([Si](C)(C)C)ON2O1.
What is the InChIKey of methyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate?
The InChIKey is FKWCKBPDTBORFL-MRSOFBGISA-N. The full InChI is InChI=1S/C22H33NO7Si/c1-6-7-13-27-17-14-16(28-20(24)15-11-9-8-10-12-15)19-18(21(25)26-2)22(31(3,4)5)30-23(19)29-17/h8-12,16-19,22H,6-7,13-14H2,1-5H3/t16-,17-,18+,19-,22+/m1/s1.
What are the key properties of methyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate?
methyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-trimethylsilyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate is sourced from PubChem (CID 10527594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).