(3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole

C18H19NO2 — CID 23649728

IUPAC(3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole
SMILESc1ccc(CN2O[C@H]3OCC[C@H]3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C18H19NO2/c1-3-7-14(8-4-1)13-19-17(15-9-5-2-6-10-15)16-11-12-20-18(16)21-19/h1-10,16-18H,11-13H2/t16-,17+,18+/m0/s1
InChIKeyGAOQNFGWJSEZDL-RCCFBDPRSA-N
MW281.36 g/mol
LogP3.54
Rot. Bonds3

About (3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole

(3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole (PubChem CID 23649728) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole
PubChem CID23649728
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole
SMILESc1ccc(CN2O[C@H]3OCC[C@H]3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C18H19NO2/c1-3-7-14(8-4-1)13-19-17(15-9-5-2-6-10-15)16-11-12-20-18(16)21-19/h1-10,16-18H,11-13H2/t16-,17+,18+/m0/s1
InChIKeyGAOQNFGWJSEZDL-RCCFBDPRSA-N
XLogP3.54
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(3R,4R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
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(3S,4S)-4-(benzenesulfonyl)-2-benzyl-3-phenyl-1,2-oxazolidine
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(3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole?
The IUPAC name of (3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole (CID 23649728) is (3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole.
What is the SMILES notation for (3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole?
The canonical SMILES for (3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole is c1ccc(CN2O[C@H]3OCC[C@H]3[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole?
The InChIKey is GAOQNFGWJSEZDL-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H19NO2/c1-3-7-14(8-4-1)13-19-17(15-9-5-2-6-10-15)16-11-12-20-18(16)21-19/h1-10,16-18H,11-13H2/t16-,17+,18+/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole?
(3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole has a molecular weight of 281.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole is sourced from PubChem (CID 23649728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).