(3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole

C17H17NO2 — CID 15528845

IUPAC(3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole
SMILESc1ccc(CN2OC[C@H]3COc4ccccc4[C@H]32)cc1
InChIInChI=1S/C17H17NO2/c1-2-6-13(7-3-1)10-18-17-14(12-20-18)11-19-16-9-5-4-8-15(16)17/h1-9,14,17H,10-12H2/t14-,17+/m1/s1
InChIKeyOIYDEXUCOXGYIK-PBHICJAKSA-N
MW267.33 g/mol
LogP3.18
Rot. Bonds2

About (3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole

(3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole (PubChem CID 15528845) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole.

Molecular Properties

Compound Name(3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole
PubChem CID15528845
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole
SMILESc1ccc(CN2OC[C@H]3COc4ccccc4[C@H]32)cc1
InChIInChI=1S/C17H17NO2/c1-2-6-13(7-3-1)10-18-17-14(12-20-18)11-19-16-9-5-4-8-15(16)17/h1-9,14,17H,10-12H2/t14-,17+/m1/s1
InChIKeyOIYDEXUCOXGYIK-PBHICJAKSA-N
XLogP3.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole?
The IUPAC name of (3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole (CID 15528845) is (3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole.
What is the SMILES notation for (3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole?
The canonical SMILES for (3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole is c1ccc(CN2OC[C@H]3COc4ccccc4[C@H]32)cc1.
What is the InChIKey of (3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole?
The InChIKey is OIYDEXUCOXGYIK-PBHICJAKSA-N. The full InChI is InChI=1S/C17H17NO2/c1-2-6-13(7-3-1)10-18-17-14(12-20-18)11-19-16-9-5-4-8-15(16)17/h1-9,14,17H,10-12H2/t14-,17+/m1/s1.
What are the key properties of (3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole?
(3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole has a molecular weight of 267.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole is sourced from PubChem (CID 15528845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).