(2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one

C14H17NO4 — CID 11844193

IUPAC(2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
SMILESO=C1OC[C@@H](c2ccccc2)N2O[C@@H](CCO)C[C@H]12
InChIInChI=1S/C14H17NO4/c16-7-6-11-8-12-14(17)18-9-13(15(12)19-11)10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12+,13-/m0/s1
InChIKeyVVAGTXXHPLRPDD-XQQFMLRXSA-N
MW263.29 g/mol
LogP1.04
Rot. Bonds3

About (2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one

(2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one (PubChem CID 11844193) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
PubChem CID11844193
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
SMILESO=C1OC[C@@H](c2ccccc2)N2O[C@@H](CCO)C[C@H]12
InChIInChI=1S/C14H17NO4/c16-7-6-11-8-12-14(17)18-9-13(15(12)19-11)10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12+,13-/m0/s1
InChIKeyVVAGTXXHPLRPDD-XQQFMLRXSA-N
XLogP1.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one with MolForge

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Related Compounds

(4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
CID 134837356
(1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one
CID 10825031
(2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 101428815
(2R,3aR,7S)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 134936863
ethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate
CID 10446089
ethyl 5-(2-hydroxyethyl)-2-[(1R)-1-phenylethyl]-1,2-oxazolidine-3-carboxylate
CID 11403620
(8aS)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 143691952
(1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-one
CID 400009
(2S,3aS,7S)-2,7-diphenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 400434
butyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate
CID 10591718
(3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 10610497
butyl (3R,3aS,7aS)-2-benzyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzoxazole-3-carboxylate
CID 10734277

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The IUPAC name of (2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one (CID 11844193) is (2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one.
What is the SMILES notation for (2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The canonical SMILES for (2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one is O=C1OC[C@@H](c2ccccc2)N2O[C@@H](CCO)C[C@H]12.
What is the InChIKey of (2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The InChIKey is VVAGTXXHPLRPDD-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H17NO4/c16-7-6-11-8-12-14(17)18-9-13(15(12)19-11)10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12+,13-/m0/s1.
What are the key properties of (2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
(2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one has a molecular weight of 263.29 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7R)-2-(2-hydroxyethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one is sourced from PubChem (CID 11844193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).