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

C22H25NO4 — CID 53376437

IUPAC(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione
SMILESCc1ccccc1N1CC12C(=O)O[C@@H]1[C@H]2CC[C@H](C)[C@]2(O)C=CC(=O)[C@@]12C
InChIInChI=1S/C22H25NO4/c1-13-6-4-5-7-16(13)23-12-21(23)15-9-8-14(2)22(26)11-10-17(24)20(22,3)18(15)27-19(21)25/h4-7,10-11,14-15,18,26H,8-9,12H2,1-3H3/t14-,15+,18+,20-,21?,22+,23?/m0/s1
InChIKeyWQPGRCRMOMNWDD-YELDRKHXSA-N
MW367.45 g/mol
LogP2.40
Rot. Bonds1

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

(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione (PubChem CID 53376437) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione.

Molecular Properties

Compound Name(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione
PubChem CID53376437
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione
SMILESCc1ccccc1N1CC12C(=O)O[C@@H]1[C@H]2CC[C@H](C)[C@]2(O)C=CC(=O)[C@@]12C
InChIInChI=1S/C22H25NO4/c1-13-6-4-5-7-16(13)23-12-21(23)15-9-8-14(2)22(26)11-10-17(24)20(22,3)18(15)27-19(21)25/h4-7,10-11,14-15,18,26H,8-9,12H2,1-3H3/t14-,15+,18+,20-,21?,22+,23?/m0/s1
InChIKeyWQPGRCRMOMNWDD-YELDRKHXSA-N
XLogP2.40
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione?
The IUPAC name of (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione (CID 53376437) is (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione.
What is the SMILES notation for (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione?
The canonical SMILES for (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione is Cc1ccccc1N1CC12C(=O)O[C@@H]1[C@H]2CC[C@H](C)[C@]2(O)C=CC(=O)[C@@]12C.
What is the InChIKey of (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione?
The InChIKey is WQPGRCRMOMNWDD-YELDRKHXSA-N. The full InChI is InChI=1S/C22H25NO4/c1-13-6-4-5-7-16(13)23-12-21(23)15-9-8-14(2)22(26)11-10-17(24)20(22,3)18(15)27-19(21)25/h4-7,10-11,14-15,18,26H,8-9,12H2,1-3H3/t14-,15+,18+,20-,21?,22+,23?/m0/s1.
What are the key properties of (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione?
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione has a molecular weight of 367.45 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione is sourced from PubChem (CID 53376437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).