(4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine

C14H17BrN2O3 — CID 67970871

IUPAC(4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine
SMILESNC1NC2(CO1)c1cc(Br)ccc1O[C@H]1CCCO[C@@H]12
InChIInChI=1S/C14H17BrN2O3/c15-8-3-4-10-9(6-8)14(7-19-13(16)17-14)12-11(20-10)2-1-5-18-12/h3-4,6,11-13,17H,1-2,5,7,16H2/t11-,12-,13?,14?/m0/s1
InChIKeyPVXWJMNOLSHKLB-FEPKRQSRSA-N
MW341.21 g/mol
LogP1.45
Rot. Bonds

About (4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine

(4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine (PubChem CID 67970871) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is (4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine.

Molecular Properties

Compound Name(4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine
PubChem CID67970871
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name(4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine
SMILESNC1NC2(CO1)c1cc(Br)ccc1O[C@H]1CCCO[C@@H]12
InChIInChI=1S/C14H17BrN2O3/c15-8-3-4-10-9(6-8)14(7-19-13(16)17-14)12-11(20-10)2-1-5-18-12/h3-4,6,11-13,17H,1-2,5,7,16H2/t11-,12-,13?,14?/m0/s1
InChIKeyPVXWJMNOLSHKLB-FEPKRQSRSA-N
XLogP1.45
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine?
The IUPAC name of (4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine (CID 67970871) is (4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine.
What is the SMILES notation for (4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine?
The canonical SMILES for (4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine is NC1NC2(CO1)c1cc(Br)ccc1O[C@H]1CCCO[C@@H]12.
What is the InChIKey of (4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine?
The InChIKey is PVXWJMNOLSHKLB-FEPKRQSRSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-8-3-4-10-9(6-8)14(7-19-13(16)17-14)12-11(20-10)2-1-5-18-12/h3-4,6,11-13,17H,1-2,5,7,16H2/t11-,12-,13?,14?/m0/s1.
What are the key properties of (4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine?
(4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine has a molecular weight of 341.21 g/mol, XLogP of 1.45, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,10'aR)-8'-bromospiro[1,3-oxazolidine-4,10'-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene]-2-amine is sourced from PubChem (CID 67970871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).