(3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione

C18H14O3 — CID 101045101

IUPAC(3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@@H]2Cc3ccccc3[C@H](c3ccccc3)[C@H]12
InChIInChI=1S/C18H14O3/c19-17-14-10-12-8-4-5-9-13(12)15(16(14)18(20)21-17)11-6-2-1-3-7-11/h1-9,14-16H,10H2/t14-,15+,16-/m1/s1
InChIKeyCWFSVPVDOXFGOD-OWCLPIDISA-N
MW278.31 g/mol
LogP2.69
Rot. Bonds1

About (3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione

(3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione (PubChem CID 101045101) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione
PubChem CID101045101
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name(3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@@H]2Cc3ccccc3[C@H](c3ccccc3)[C@H]12
InChIInChI=1S/C18H14O3/c19-17-14-10-12-8-4-5-9-13(12)15(16(14)18(20)21-17)11-6-2-1-3-7-11/h1-9,14-16H,10H2/t14-,15+,16-/m1/s1
InChIKeyCWFSVPVDOXFGOD-OWCLPIDISA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione with MolForge

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Related Compounds

3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 54561641
(1R,8S,9R,13R)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 98519836
(1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 10083080
(1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
CID 132517967
(1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one
CID 101177320
1,4-diphenyl-4a,5-dihydro-4H-indeno[1,2-c]pyran-3-one
CID 132595709
(1R,2S)-2-phenyl-2,3-dihydro-1H-inden-1-ol
CID 129386741
(3R,4R)-3,4-diphenyl-3,4-dihydro-1H-isochromene
CID 11119699
(2R,6S,8R)-8-phenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59164690
(1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
CID 132517956
(3aR,4S,9bR)-7,7-dimethyl-4-phenyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione
CID 15350785
methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate
CID 10834876

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione?
The IUPAC name of (3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione (CID 101045101) is (3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione.
What is the SMILES notation for (3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione?
The canonical SMILES for (3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione is O=C1OC(=O)[C@@H]2Cc3ccccc3[C@H](c3ccccc3)[C@H]12.
What is the InChIKey of (3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione?
The InChIKey is CWFSVPVDOXFGOD-OWCLPIDISA-N. The full InChI is InChI=1S/C18H14O3/c19-17-14-10-12-8-4-5-9-13(12)15(16(14)18(20)21-17)11-6-2-1-3-7-11/h1-9,14-16H,10H2/t14-,15+,16-/m1/s1.
What are the key properties of (3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione?
(3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione has a molecular weight of 278.31 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione is sourced from PubChem (CID 101045101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).