(3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione

C22H22N2O6 — CID 58399543

IUPAC(3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)C23CC(c2ccccc2[N+](=O)[O-])=NO3)[C@]2(C)C(=O)C=CC12
InChIInChI=1S/C22H22N2O6/c1-12-7-8-15-19(21(2)14(12)9-10-18(21)25)29-20(26)22(15)11-16(23-30-22)13-5-3-4-6-17(13)24(27)28/h3-6,9-10,12,14-15,19H,7-8,11H2,1-2H3/t12-,14?,15+,19+,21-,22?/m0/s1
InChIKeyQHRKRXIFVDKWLF-VMJBRAIGSA-N
MW410.43 g/mol
LogP3.19
Rot. Bonds2

About (3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione

(3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione (PubChem CID 58399543) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione.

Molecular Properties

Compound Name(3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione
PubChem CID58399543
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)C23CC(c2ccccc2[N+](=O)[O-])=NO3)[C@]2(C)C(=O)C=CC12
InChIInChI=1S/C22H22N2O6/c1-12-7-8-15-19(21(2)14(12)9-10-18(21)25)29-20(26)22(15)11-16(23-30-22)13-5-3-4-6-17(13)24(27)28/h3-6,9-10,12,14-15,19H,7-8,11H2,1-2H3/t12-,14?,15+,19+,21-,22?/m0/s1
InChIKeyQHRKRXIFVDKWLF-VMJBRAIGSA-N
XLogP3.19
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione?
The IUPAC name of (3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione (CID 58399543) is (3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione.
What is the SMILES notation for (3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione?
The canonical SMILES for (3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione is C[C@H]1CC[C@@H]2[C@@H](OC(=O)C23CC(c2ccccc2[N+](=O)[O-])=NO3)[C@]2(C)C(=O)C=CC12.
What is the InChIKey of (3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione?
The InChIKey is QHRKRXIFVDKWLF-VMJBRAIGSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-12-7-8-15-19(21(2)14(12)9-10-18(21)25)29-20(26)22(15)11-16(23-30-22)13-5-3-4-6-17(13)24(27)28/h3-6,9-10,12,14-15,19H,7-8,11H2,1-2H3/t12-,14?,15+,19+,21-,22?/m0/s1.
What are the key properties of (3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione?
(3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione has a molecular weight of 410.43 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,9aR,9bR)-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione is sourced from PubChem (CID 58399543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).