(3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole

C16H14BrNO2 — CID 102262444

IUPAC(3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole
SMILESBrc1ccc2c(c1)[C@H]1[C@@H](CO2)CON1c1ccccc1
InChIInChI=1S/C16H14BrNO2/c17-12-6-7-15-14(8-12)16-11(9-19-15)10-20-18(16)13-4-2-1-3-5-13/h1-8,11,16H,9-10H2/t11-,16+/m0/s1
InChIKeyDALNNHSIWNXFTG-MEDUHNTESA-N
MW332.20 g/mol
LogP3.95
Rot. Bonds1

About (3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole

(3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole (PubChem CID 102262444) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is (3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole.

Molecular Properties

Compound Name(3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole
PubChem CID102262444
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name(3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole
SMILESBrc1ccc2c(c1)[C@H]1[C@@H](CO2)CON1c1ccccc1
InChIInChI=1S/C16H14BrNO2/c17-12-6-7-15-14(8-12)16-11(9-19-15)10-20-18(16)13-4-2-1-3-5-13/h1-8,11,16H,9-10H2/t11-,16+/m0/s1
InChIKeyDALNNHSIWNXFTG-MEDUHNTESA-N
XLogP3.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole with MolForge

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Related Compounds

2-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913657
(1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene
CID 56646943
9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine
CID 83902801
1-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propan-2-ol
CID 117201898
ethyl (1R,10R,11R,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
CID 24790014
5-bromo-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran
CID 23114097
(NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine
CID 98288279
(1S,10S)-16-bromo-4,6-dimethyl-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13(18),14,16-tetraene-3,5-dione
CID 8016011
2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]phenyl]acetic acid
CID 167786782
4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one
CID 11551478
[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]methanol
CID 58373629
(1R,10R)-16-bromo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13(18),14,16-tetraene-3,5-dione
CID 8015889

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole?
The IUPAC name of (3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole (CID 102262444) is (3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole.
What is the SMILES notation for (3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole?
The canonical SMILES for (3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole is Brc1ccc2c(c1)[C@H]1[C@@H](CO2)CON1c1ccccc1.
What is the InChIKey of (3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole?
The InChIKey is DALNNHSIWNXFTG-MEDUHNTESA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-12-6-7-15-14(8-12)16-11(9-19-15)10-20-18(16)13-4-2-1-3-5-13/h1-8,11,16H,9-10H2/t11-,16+/m0/s1.
What are the key properties of (3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole?
(3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole has a molecular weight of 332.20 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole is sourced from PubChem (CID 102262444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).