methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate

C19H15ClO4 — CID 46915328

IUPACmethyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12Cc3ccccc3[C@H]1[C@@H](c1ccccc1Cl)OC2=O
InChIInChI=1S/C19H15ClO4/c1-23-17(21)19-10-11-6-2-3-7-12(11)15(19)16(24-18(19)22)13-8-4-5-9-14(13)20/h2-9,15-16H,10H2,1H3/t15-,16+,19-/m0/s1
InChIKeyWZJPUTCCXKYBRO-FCEWJHQRSA-N
MW342.78 g/mol
LogP3.44
Rot. Bonds2

About methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate

methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate (PubChem CID 46915328) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate
PubChem CID46915328
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Namemethyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12Cc3ccccc3[C@H]1[C@@H](c1ccccc1Cl)OC2=O
InChIInChI=1S/C19H15ClO4/c1-23-17(21)19-10-11-6-2-3-7-12(11)15(19)16(24-18(19)22)13-8-4-5-9-14(13)20/h2-9,15-16H,10H2,1H3/t15-,16+,19-/m0/s1
InChIKeyWZJPUTCCXKYBRO-FCEWJHQRSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89472289
methyl (1R,3aS,6aR)-1-(2-methylphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135067589
4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione
CID 3397352
dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594577
dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate
CID 135044942
methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89472088
methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 101093997
trans-methyl (1S,2R)-1-benzamido-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 23260433
methyl 4-chloro-2-(methylamino)-1,3-dihydroindene-2-carboxylate
CID 166766513
methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate
CID 99942437
methyl (4R)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 175424082
methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 4919198

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate?
The IUPAC name of methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate (CID 46915328) is methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate.
What is the SMILES notation for methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate?
The canonical SMILES for methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate is COC(=O)[C@]12Cc3ccccc3[C@H]1[C@@H](c1ccccc1Cl)OC2=O.
What is the InChIKey of methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate?
The InChIKey is WZJPUTCCXKYBRO-FCEWJHQRSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-23-17(21)19-10-11-6-2-3-7-12(11)15(19)16(24-18(19)22)13-8-4-5-9-14(13)20/h2-9,15-16H,10H2,1H3/t15-,16+,19-/m0/s1.
What are the key properties of methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate?
methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate has a molecular weight of 342.78 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate is sourced from PubChem (CID 46915328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).