(3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C18H13NO4 — CID 132521123

IUPAC(3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12C(=O)Oc3ccccc3[C@@H]1CN=C2c1ccccc1
InChIInChI=1S/C18H13NO4/c20-16(21)18-13(10-19-15(18)11-6-2-1-3-7-11)12-8-4-5-9-14(12)23-17(18)22/h1-9,13H,10H2,(H,20,21)/t13-,18+/m0/s1
InChIKeyXROHUCMPPPPESW-SCLBCKFNSA-N
MW307.31 g/mol
LogP2.26
Rot. Bonds2

About (3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

(3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 132521123) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is (3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID132521123
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name(3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12C(=O)Oc3ccccc3[C@@H]1CN=C2c1ccccc1
InChIInChI=1S/C18H13NO4/c20-16(21)18-13(10-19-15(18)11-6-2-1-3-7-11)12-8-4-5-9-14(12)23-17(18)22/h1-9,13H,10H2,(H,20,21)/t13-,18+/m0/s1
InChIKeyXROHUCMPPPPESW-SCLBCKFNSA-N
XLogP2.26
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 132521123) is (3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12C(=O)Oc3ccccc3[C@@H]1CN=C2c1ccccc1.
What is the InChIKey of (3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is XROHUCMPPPPESW-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H13NO4/c20-16(21)18-13(10-19-15(18)11-6-2-1-3-7-11)12-8-4-5-9-14(12)23-17(18)22/h1-9,13H,10H2,(H,20,21)/t13-,18+/m0/s1.
What are the key properties of (3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 132521123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).