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

C22H29NO9 — CID 10647231

IUPACethyl (2R,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-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)OCC)[C@H](OC(C)=O)ON2O1
InChIInChI=1S/C22H29NO9/c1-4-6-12-28-17-13-16(30-20(25)15-10-8-7-9-11-15)19-18(21(26)27-5-2)22(29-14(3)24)32-23(19)31-17/h7-11,16-19,22H,4-6,12-13H2,1-3H3/t16-,17-,18+,19-,22-/m1/s1
InChIKeyVCFSEXGZMDUODE-NFSXTHTRSA-N
MW451.47 g/mol
LogP2.37
Rot. Bonds9

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

ethyl (2R,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate (PubChem CID 10647231) has the molecular formula C22H29NO9 and a molecular weight of 451.47 g/mol. Its IUPAC name is ethyl (2R,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate
PubChem CID10647231
Molecular FormulaC22H29NO9
Molecular Weight451.47 g/mol
Exact Mass451.18
IUPAC Nameethyl (2R,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-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)OCC)[C@H](OC(C)=O)ON2O1
InChIInChI=1S/C22H29NO9/c1-4-6-12-28-17-13-16(30-20(25)15-10-8-7-9-11-15)19-18(21(26)27-5-2)22(29-14(3)24)32-23(19)31-17/h7-11,16-19,22H,4-6,12-13H2,1-3H3/t16-,17-,18+,19-,22-/m1/s1
InChIKeyVCFSEXGZMDUODE-NFSXTHTRSA-N
XLogP2.37
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (2R,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-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 ethyl (2R,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate?
The IUPAC name of ethyl (2R,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate (CID 10647231) is ethyl (2R,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate?
The canonical SMILES for ethyl (2R,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-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)OCC)[C@H](OC(C)=O)ON2O1.
What is the InChIKey of ethyl (2R,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate?
The InChIKey is VCFSEXGZMDUODE-NFSXTHTRSA-N. The full InChI is InChI=1S/C22H29NO9/c1-4-6-12-28-17-13-16(30-20(25)15-10-8-7-9-11-15)19-18(21(26)27-5-2)22(29-14(3)24)32-23(19)31-17/h7-11,16-19,22H,4-6,12-13H2,1-3H3/t16-,17-,18+,19-,22-/m1/s1.
What are the key properties of ethyl (2R,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate?
ethyl (2R,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate has a molecular weight of 451.47 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate is sourced from PubChem (CID 10647231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).