(3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one

C16H19NO3 — CID 101106079

IUPAC(3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one
SMILESC=CCCC[C@@H]1OC(=O)N2[C@@H](c3ccccc3)CO[C@@H]12
InChIInChI=1S/C16H19NO3/c1-2-3-5-10-14-15-17(16(18)20-14)13(11-19-15)12-8-6-4-7-9-12/h2,4,6-9,13-15H,1,3,5,10-11H2/t13-,14+,15+/m1/s1
InChIKeyJADMPPMYPKJENH-ILXRZTDVSA-N
MW273.33 g/mol
LogP3.26
Rot. Bonds5

About (3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one

(3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one (PubChem CID 101106079) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one
PubChem CID101106079
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one
SMILESC=CCCC[C@@H]1OC(=O)N2[C@@H](c3ccccc3)CO[C@@H]12
InChIInChI=1S/C16H19NO3/c1-2-3-5-10-14-15-17(16(18)20-14)13(11-19-15)12-8-6-4-7-9-12/h2,4,6-9,13-15H,1,3,5,10-11H2/t13-,14+,15+/m1/s1
InChIKeyJADMPPMYPKJENH-ILXRZTDVSA-N
XLogP3.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,8S,8aR)-8-ethyl-3-phenyl-6,6-bis(prop-2-enyl)-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11587882
(3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11694881
(3S,8aR)-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 16724684
(3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10443341
(3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 58592944
tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 101106074
3-phenyl-5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 3771762
(3S,9bR)-3-phenyl-3,9b-dihydro-2H-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 15305241
methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
CID 101250290
[(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate
CID 101425411
(3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one
CID 102419291
(3R,6R,8aS)-6-benzyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 102383128

Frequently Asked Questions

What is the IUPAC name of (3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one?
The IUPAC name of (3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one (CID 101106079) is (3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one is C=CCCC[C@@H]1OC(=O)N2[C@@H](c3ccccc3)CO[C@@H]12.
What is the InChIKey of (3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one?
The InChIKey is JADMPPMYPKJENH-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-3-5-10-14-15-17(16(18)20-14)13(11-19-15)12-8-6-4-7-9-12/h2,4,6-9,13-15H,1,3,5,10-11H2/t13-,14+,15+/m1/s1.
What are the key properties of (3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one?
(3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one has a molecular weight of 273.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 101106079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).