(3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione

C28H28BrNO5 — CID 56666688

IUPAC(3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccc(Br)cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C28H28BrNO5/c1-17-8-13-21-24(26(2)23(31)14-15-28(17,26)33)34-25(32)27(21)16-22(18-9-11-19(29)12-10-18)30(35-27)20-6-4-3-5-7-20/h3-7,9-12,14-15,17,21-22,24,33H,8,13,16H2,1-2H3/t17-,21+,22?,24+,26-,27-,28+/m0/s1
InChIKeyPSTHINQWFXELEA-RQKROBIKSA-N
MW538.44 g/mol
LogP4.92
Rot. Bonds2

About (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione

(3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (PubChem CID 56666688) has the molecular formula C28H28BrNO5 and a molecular weight of 538.44 g/mol. Its IUPAC name is (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione.

Molecular Properties

Compound Name(3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
PubChem CID56666688
Molecular FormulaC28H28BrNO5
Molecular Weight538.44 g/mol
Exact Mass537.12
IUPAC Name(3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccc(Br)cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C28H28BrNO5/c1-17-8-13-21-24(26(2)23(31)14-15-28(17,26)33)34-25(32)27(21)16-22(18-9-11-19(29)12-10-18)30(35-27)20-6-4-3-5-7-20/h3-7,9-12,14-15,17,21-22,24,33H,8,13,16H2,1-2H3/t17-,21+,22?,24+,26-,27-,28+/m0/s1
InChIKeyPSTHINQWFXELEA-RQKROBIKSA-N
XLogP4.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The IUPAC name of (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (CID 56666688) is (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione.
What is the SMILES notation for (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The canonical SMILES for (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione is C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccc(Br)cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O.
What is the InChIKey of (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The InChIKey is PSTHINQWFXELEA-RQKROBIKSA-N. The full InChI is InChI=1S/C28H28BrNO5/c1-17-8-13-21-24(26(2)23(31)14-15-28(17,26)33)34-25(32)27(21)16-22(18-9-11-19(29)12-10-18)30(35-27)20-6-4-3-5-7-20/h3-7,9-12,14-15,17,21-22,24,33H,8,13,16H2,1-2H3/t17-,21+,22?,24+,26-,27-,28+/m0/s1.
What are the key properties of (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
(3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione has a molecular weight of 538.44 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione is sourced from PubChem (CID 56666688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).