(1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione

C20H16BrNO4 — CID 162416353

IUPAC(1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione
SMILESO=C1c2ccc(Br)cc2O[C@H]2[C@@H]1[C@H](c1ccccc1)N[C@@]21CCOC1=O
InChIInChI=1S/C20H16BrNO4/c21-12-6-7-13-14(10-12)26-18-15(17(13)23)16(11-4-2-1-3-5-11)22-20(18)8-9-25-19(20)24/h1-7,10,15-16,18,22H,8-9H2/t15-,16+,18+,20+/m1/s1
InChIKeyCURCEEYQROAQEN-JMVFIXPQSA-N
MW414.26 g/mol
LogP3.04
Rot. Bonds1

About (1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione

(1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione (PubChem CID 162416353) has the molecular formula C20H16BrNO4 and a molecular weight of 414.26 g/mol. Its IUPAC name is (1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione.

Molecular Properties

Compound Name(1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione
PubChem CID162416353
Molecular FormulaC20H16BrNO4
Molecular Weight414.26 g/mol
Exact Mass413.03
IUPAC Name(1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione
SMILESO=C1c2ccc(Br)cc2O[C@H]2[C@@H]1[C@H](c1ccccc1)N[C@@]21CCOC1=O
InChIInChI=1S/C20H16BrNO4/c21-12-6-7-13-14(10-12)26-18-15(17(13)23)16(11-4-2-1-3-5-11)22-20(18)8-9-25-19(20)24/h1-7,10,15-16,18,22H,8-9H2/t15-,16+,18+,20+/m1/s1
InChIKeyCURCEEYQROAQEN-JMVFIXPQSA-N
XLogP3.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione?
The IUPAC name of (1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione (CID 162416353) is (1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione.
What is the SMILES notation for (1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione?
The canonical SMILES for (1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione is O=C1c2ccc(Br)cc2O[C@H]2[C@@H]1[C@H](c1ccccc1)N[C@@]21CCOC1=O.
What is the InChIKey of (1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione?
The InChIKey is CURCEEYQROAQEN-JMVFIXPQSA-N. The full InChI is InChI=1S/C20H16BrNO4/c21-12-6-7-13-14(10-12)26-18-15(17(13)23)16(11-4-2-1-3-5-11)22-20(18)8-9-25-19(20)24/h1-7,10,15-16,18,22H,8-9H2/t15-,16+,18+,20+/m1/s1.
What are the key properties of (1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione?
(1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione has a molecular weight of 414.26 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,9aS)-6-bromo-1-phenylspiro[1,2,3a,9a-tetrahydrochromeno[2,3-c]pyrrole-3,3'-oxolane]-2',9-dione is sourced from PubChem (CID 162416353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).