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

C19H25NO7 — CID 10595873

IUPACmethyl (2S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
SMILESCCCCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H]2C[C@@H](C(=O)OC)ON2O1
InChIInChI=1S/C19H25NO7/c1-3-4-10-24-17-12-15(25-18(21)13-8-6-5-7-9-13)14-11-16(19(22)23-2)26-20(14)27-17/h5-9,14-17H,3-4,10-12H2,1-2H3/t14-,15+,16-,17+/m0/s1
InChIKeyRASFFVRIASFOIG-VVLHAWIVSA-N
MW379.41 g/mol
LogP2.24
Rot. Bonds7

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

methyl (2S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate (PubChem CID 10595873) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl (2S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
PubChem CID10595873
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Namemethyl (2S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
SMILESCCCCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H]2C[C@@H](C(=O)OC)ON2O1
InChIInChI=1S/C19H25NO7/c1-3-4-10-24-17-12-15(25-18(21)13-8-6-5-7-9-13)14-11-16(19(22)23-2)26-20(14)27-17/h5-9,14-17H,3-4,10-12H2,1-2H3/t14-,15+,16-,17+/m0/s1
InChIKeyRASFFVRIASFOIG-VVLHAWIVSA-N
XLogP2.24
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate?
The IUPAC name of methyl (2S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate (CID 10595873) is methyl (2S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate is CCCCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H]2C[C@@H](C(=O)OC)ON2O1.
What is the InChIKey of methyl (2S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate?
The InChIKey is RASFFVRIASFOIG-VVLHAWIVSA-N. The full InChI is InChI=1S/C19H25NO7/c1-3-4-10-24-17-12-15(25-18(21)13-8-6-5-7-9-13)14-11-16(19(22)23-2)26-20(14)27-17/h5-9,14-17H,3-4,10-12H2,1-2H3/t14-,15+,16-,17+/m0/s1.
What are the key properties of methyl (2S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate?
methyl (2S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate is sourced from PubChem (CID 10595873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).