(4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione

C15H15BrN2O4 — CID 66831744

IUPAC(4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione
SMILESCN1C(=O)N[C@@]2(C1=O)c1cc(Br)ccc1O[C@H]1CCCO[C@H]12
InChIInChI=1S/C15H15BrN2O4/c1-18-13(19)15(17-14(18)20)9-7-8(16)4-5-10(9)22-11-3-2-6-21-12(11)15/h4-5,7,11-12H,2-3,6H2,1H3,(H,17,20)/t11-,12+,15-/m0/s1
InChIKeyXUHUVNUXDBGOSK-ZOWXZIJZSA-N
MW367.20 g/mol
LogP1.77
Rot. Bonds

About (4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione

(4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione (PubChem CID 66831744) has the molecular formula C15H15BrN2O4 and a molecular weight of 367.20 g/mol. Its IUPAC name is (4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione
PubChem CID66831744
Molecular FormulaC15H15BrN2O4
Molecular Weight367.20 g/mol
Exact Mass366.02
IUPAC Name(4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione
SMILESCN1C(=O)N[C@@]2(C1=O)c1cc(Br)ccc1O[C@H]1CCCO[C@H]12
InChIInChI=1S/C15H15BrN2O4/c1-18-13(19)15(17-14(18)20)9-7-8(16)4-5-10(9)22-11-3-2-6-21-12(11)15/h4-5,7,11-12H,2-3,6H2,1H3,(H,17,20)/t11-,12+,15-/m0/s1
InChIKeyXUHUVNUXDBGOSK-ZOWXZIJZSA-N
XLogP1.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione (CID 66831744) is (4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione is CN1C(=O)N[C@@]2(C1=O)c1cc(Br)ccc1O[C@H]1CCCO[C@H]12.
What is the InChIKey of (4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione?
The InChIKey is XUHUVNUXDBGOSK-ZOWXZIJZSA-N. The full InChI is InChI=1S/C15H15BrN2O4/c1-18-13(19)15(17-14(18)20)9-7-8(16)4-5-10(9)22-11-3-2-6-21-12(11)15/h4-5,7,11-12H,2-3,6H2,1H3,(H,17,20)/t11-,12+,15-/m0/s1.
What are the key properties of (4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione?
(4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione has a molecular weight of 367.20 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 66831744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).