(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one

C15H19NO4 — CID 12033959

IUPAC(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
SMILESC[C@@H]1O[C@H](C)N2OC(=O)C[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-10-15(18-9-12-6-4-3-5-7-12)13-8-14(17)20-16(13)11(2)19-10/h3-7,10-11,13,15H,8-9H2,1-2H3/t10-,11+,13+,15-/m0/s1
InChIKeyWJHZYSGXWBPMJQ-MDHDOXDCSA-N
MW277.32 g/mol
LogP1.87
Rot. Bonds3

About (3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one

(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one (PubChem CID 12033959) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one.

Molecular Properties

Compound Name(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
PubChem CID12033959
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
SMILESC[C@@H]1O[C@H](C)N2OC(=O)C[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-10-15(18-9-12-6-4-3-5-7-12)13-8-14(17)20-16(13)11(2)19-10/h3-7,10-11,13,15H,8-9H2,1-2H3/t10-,11+,13+,15-/m0/s1
InChIKeyWJHZYSGXWBPMJQ-MDHDOXDCSA-N
XLogP1.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one with MolForge

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Related Compounds

1,7,8-Indolizinetriol, octahydro-6-(phenylmethoxy)-, triacetate (ester), 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 11101549
methyl (2R,3aS,4R,6R)-6-butoxy-4-phenylmethoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
CID 134924650
methyl (2S,3aS,4R,6R)-6-butoxy-4-phenylmethoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
CID 134925195
benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate
CID 15939291
ethyl (2R,3aR,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467125
ethyl (2S,3aS,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467127
CID 174074230
CID 174074230
ethyl (2R,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10497011
tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate
CID 10528318
benzyl (2R,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate
CID 10564477
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
methyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate
CID 10938978

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
The IUPAC name of (3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one (CID 12033959) is (3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one.
What is the SMILES notation for (3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
The canonical SMILES for (3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one is C[C@@H]1O[C@H](C)N2OC(=O)C[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of (3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
The InChIKey is WJHZYSGXWBPMJQ-MDHDOXDCSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-15(18-9-12-6-4-3-5-7-12)13-8-14(17)20-16(13)11(2)19-10/h3-7,10-11,13,15H,8-9H2,1-2H3/t10-,11+,13+,15-/m0/s1.
What are the key properties of (3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one has a molecular weight of 277.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one is sourced from PubChem (CID 12033959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).