[(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate

C18H23NO6 — CID 100963005

IUPAC[(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
SMILESCCCCO[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H]2C[C@H](C=O)ON2O1
InChIInChI=1S/C18H23NO6/c1-2-3-9-22-17-11-16(15-10-14(12-20)24-19(15)25-17)23-18(21)13-7-5-4-6-8-13/h4-8,12,14-17H,2-3,9-11H2,1H3/t14-,15-,16+,17+/m1/s1
InChIKeyBESZPYXIDCWOAA-NCOADZHNSA-N
MW349.38 g/mol
LogP2.26
Rot. Bonds7

About [(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate

[(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate (PubChem CID 100963005) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is [(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
PubChem CID100963005
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name[(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
SMILESCCCCO[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H]2C[C@H](C=O)ON2O1
InChIInChI=1S/C18H23NO6/c1-2-3-9-22-17-11-16(15-10-14(12-20)24-19(15)25-17)23-18(21)13-7-5-4-6-8-13/h4-8,12,14-17H,2-3,9-11H2,1H3/t14-,15-,16+,17+/m1/s1
InChIKeyBESZPYXIDCWOAA-NCOADZHNSA-N
XLogP2.26
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
The IUPAC name of [(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate (CID 100963005) is [(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate.
What is the SMILES notation for [(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
The canonical SMILES for [(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate is CCCCO[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H]2C[C@H](C=O)ON2O1.
What is the InChIKey of [(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
The InChIKey is BESZPYXIDCWOAA-NCOADZHNSA-N. The full InChI is InChI=1S/C18H23NO6/c1-2-3-9-22-17-11-16(15-10-14(12-20)24-19(15)25-17)23-18(21)13-7-5-4-6-8-13/h4-8,12,14-17H,2-3,9-11H2,1H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of [(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
[(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate has a molecular weight of 349.38 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate is sourced from PubChem (CID 100963005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).