(7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione

C22H16O5 — CID 101123904

IUPAC(7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione
SMILESO=C1CCC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H](c3ccccc3)C12
InChIInChI=1S/C22H16O5/c23-14-10-11-15(24)21-18(14)17(12-6-2-1-3-7-12)19-20(27-21)13-8-4-5-9-16(13)26-22(19)25/h1-9,17-18,21H,10-11H2/t17-,18?,21-/m0/s1
InChIKeySIUBBDCKJQMCEH-XBZLUXOVSA-N
MW360.37 g/mol
LogP3.23
Rot. Bonds1

About (7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione

(7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione (PubChem CID 101123904) has the molecular formula C22H16O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is (7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione.

Molecular Properties

Compound Name(7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione
PubChem CID101123904
Molecular FormulaC22H16O5
Molecular Weight360.37 g/mol
Exact Mass360.10
IUPAC Name(7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione
SMILESO=C1CCC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H](c3ccccc3)C12
InChIInChI=1S/C22H16O5/c23-14-10-11-15(24)21-18(14)17(12-6-2-1-3-7-12)19-20(27-21)13-8-4-5-9-16(13)26-22(19)25/h1-9,17-18,21H,10-11H2/t17-,18?,21-/m0/s1
InChIKeySIUBBDCKJQMCEH-XBZLUXOVSA-N
XLogP3.23
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl (2R,3R)-4-oxo-2-phenyl-2,3-dihydrofuro[3,2-c]chromene-3-carboxylate
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CID 101070743
CID 101070743
methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione?
The IUPAC name of (7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione (CID 101123904) is (7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione.
What is the SMILES notation for (7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione?
The canonical SMILES for (7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione is O=C1CCC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H](c3ccccc3)C12.
What is the InChIKey of (7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione?
The InChIKey is SIUBBDCKJQMCEH-XBZLUXOVSA-N. The full InChI is InChI=1S/C22H16O5/c23-14-10-11-15(24)21-18(14)17(12-6-2-1-3-7-12)19-20(27-21)13-8-4-5-9-16(13)26-22(19)25/h1-9,17-18,21H,10-11H2/t17-,18?,21-/m0/s1.
What are the key properties of (7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione?
(7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione has a molecular weight of 360.37 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione is sourced from PubChem (CID 101123904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).