(3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole

C19H21NO2 — CID 10946357

IUPAC(3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole
SMILESC[C@H](c1ccccc1)N1OC[C@@]2(C)COc3ccccc3[C@@H]12
InChIInChI=1S/C19H21NO2/c1-14(15-8-4-3-5-9-15)20-18-16-10-6-7-11-17(16)21-12-19(18,2)13-22-20/h3-11,14,18H,12-13H2,1-2H3/t14-,18-,19-/m1/s1
InChIKeyQKUYYKDGVMUQSS-NIKGAXFTSA-N
MW295.38 g/mol
LogP4.13
Rot. Bonds2

About (3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole

(3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole (PubChem CID 10946357) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole.

Molecular Properties

Compound Name(3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole
PubChem CID10946357
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole
SMILESC[C@H](c1ccccc1)N1OC[C@@]2(C)COc3ccccc3[C@@H]12
InChIInChI=1S/C19H21NO2/c1-14(15-8-4-3-5-9-15)20-18-16-10-6-7-11-17(16)21-12-19(18,2)13-22-20/h3-11,14,18H,12-13H2,1-2H3/t14-,18-,19-/m1/s1
InChIKeyQKUYYKDGVMUQSS-NIKGAXFTSA-N
XLogP4.13
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
The IUPAC name of (3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole (CID 10946357) is (3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole.
What is the SMILES notation for (3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
The canonical SMILES for (3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole is C[C@H](c1ccccc1)N1OC[C@@]2(C)COc3ccccc3[C@@H]12.
What is the InChIKey of (3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
The InChIKey is QKUYYKDGVMUQSS-NIKGAXFTSA-N. The full InChI is InChI=1S/C19H21NO2/c1-14(15-8-4-3-5-9-15)20-18-16-10-6-7-11-17(16)21-12-19(18,2)13-22-20/h3-11,14,18H,12-13H2,1-2H3/t14-,18-,19-/m1/s1.
What are the key properties of (3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
(3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole has a molecular weight of 295.38 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole is sourced from PubChem (CID 10946357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).