(3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole

C17H15NO — CID 57011316

IUPAC(3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole
SMILESc1ccc(C2=N[C@@H]3Cc4ccccc4C[C@H]3O2)cc1
InChIInChI=1S/C17H15NO/c1-2-6-12(7-3-1)17-18-15-10-13-8-4-5-9-14(13)11-16(15)19-17/h1-9,15-16H,10-11H2/t15-,16-/m1/s1
InChIKeyKRKKWCMTCUEREK-HZPDHXFCSA-N
MW249.31 g/mol
LogP3.00
Rot. Bonds1

About (3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole

(3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole (PubChem CID 57011316) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is (3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole.

Molecular Properties

Compound Name(3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole
PubChem CID57011316
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name(3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole
SMILESc1ccc(C2=N[C@@H]3Cc4ccccc4C[C@H]3O2)cc1
InChIInChI=1S/C17H15NO/c1-2-6-12(7-3-1)17-18-15-10-13-8-4-5-9-14(13)11-16(15)19-17/h1-9,15-16H,10-11H2/t15-,16-/m1/s1
InChIKeyKRKKWCMTCUEREK-HZPDHXFCSA-N
XLogP3.00
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole?
The IUPAC name of (3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole (CID 57011316) is (3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole.
What is the SMILES notation for (3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole?
The canonical SMILES for (3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole is c1ccc(C2=N[C@@H]3Cc4ccccc4C[C@H]3O2)cc1.
What is the InChIKey of (3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole?
The InChIKey is KRKKWCMTCUEREK-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H15NO/c1-2-6-12(7-3-1)17-18-15-10-13-8-4-5-9-14(13)11-16(15)19-17/h1-9,15-16H,10-11H2/t15-,16-/m1/s1.
What are the key properties of (3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole?
(3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole has a molecular weight of 249.31 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-2-phenyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole is sourced from PubChem (CID 57011316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).