(2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione

C28H23NO5 — CID 139193963

IUPAC(2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione
SMILESO=C(C[C@]12C(=O)Oc3ccccc3[C@H]1N[C@]1(CCOC1=O)[C@@H]2c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23NO5/c30-21(18-9-3-1-4-10-18)17-27-23(19-11-5-2-6-12-19)28(15-16-33-26(28)32)29-24(27)20-13-7-8-14-22(20)34-25(27)31/h1-14,23-24,29H,15-17H2/t23-,24-,27-,28-/m1/s1
InChIKeyCXVUURAFIOULRC-NFFAYCCRSA-N
MW453.49 g/mol
LogP3.98
Rot. Bonds4

About (2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione

(2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione (PubChem CID 139193963) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is (2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione.

Molecular Properties

Compound Name(2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione
PubChem CID139193963
Molecular FormulaC28H23NO5
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Name(2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione
SMILESO=C(C[C@]12C(=O)Oc3ccccc3[C@H]1N[C@]1(CCOC1=O)[C@@H]2c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23NO5/c30-21(18-9-3-1-4-10-18)17-27-23(19-11-5-2-6-12-19)28(15-16-33-26(28)32)29-24(27)20-13-7-8-14-22(20)34-25(27)31/h1-14,23-24,29H,15-17H2/t23-,24-,27-,28-/m1/s1
InChIKeyCXVUURAFIOULRC-NFFAYCCRSA-N
XLogP3.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione?
The IUPAC name of (2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione (CID 139193963) is (2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione.
What is the SMILES notation for (2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione?
The canonical SMILES for (2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione is O=C(C[C@]12C(=O)Oc3ccccc3[C@H]1N[C@]1(CCOC1=O)[C@@H]2c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione?
The InChIKey is CXVUURAFIOULRC-NFFAYCCRSA-N. The full InChI is InChI=1S/C28H23NO5/c30-21(18-9-3-1-4-10-18)17-27-23(19-11-5-2-6-12-19)28(15-16-33-26(28)32)29-24(27)20-13-7-8-14-22(20)34-25(27)31/h1-14,23-24,29H,15-17H2/t23-,24-,27-,28-/m1/s1.
What are the key properties of (2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione?
(2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione has a molecular weight of 453.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aR,9bR)-3a-phenacyl-3-phenylspiro[3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,3'-oxolane]-2',4-dione is sourced from PubChem (CID 139193963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).