methyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate

C19H16O3 — CID 10708763

IUPACmethyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate
SMILESCOC(=O)[C@@]1(/C=C/c2ccccc2)[C@@H]2Oc3ccccc3[C@@H]21
InChIInChI=1S/C19H16O3/c1-21-18(20)19(12-11-13-7-3-2-4-8-13)16-14-9-5-6-10-15(14)22-17(16)19/h2-12,16-17H,1H3/b12-11+/t16-,17+,19+/m0/s1
InChIKeyMMWRWQKMIXAKHR-BPPVHNALSA-N
MW292.33 g/mol
LogP3.42
Rot. Bonds3

About methyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate

methyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate (PubChem CID 10708763) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate
PubChem CID10708763
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Namemethyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate
SMILESCOC(=O)[C@@]1(/C=C/c2ccccc2)[C@@H]2Oc3ccccc3[C@@H]21
InChIInChI=1S/C19H16O3/c1-21-18(20)19(12-11-13-7-3-2-4-8-13)16-14-9-5-6-10-15(14)22-17(16)19/h2-12,16-17H,1H3/b12-11+/t16-,17+,19+/m0/s1
InChIKeyMMWRWQKMIXAKHR-BPPVHNALSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate with MolForge

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Related Compounds

cis-methyl (1R,2R)-2-phenyl-1-(2-phenylethenyl)cyclopropane-1-carboxylate
CID 123994231
methyl (2R,3R)-3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]oxirane-2-carboxylate
CID 15503779
dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate
CID 11076676
cis-dimethyl (2R,3S)-2-methyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate
CID 15348856
methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
CID 159601219
methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate
CID 138979264
11,11,20,20-tetramethyl-9,19-dioxapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene
CID 165340348
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
methyl 2,2-diphenyl-2aH-oxeto[2,3-b][1]benzofuran-7a-carboxylate
CID 91726916
methyl 2,2-dimethyl-3-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
CID 18624831
acetic acid;stilbene
CID 172803728
methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate
CID 125036000

Frequently Asked Questions

What is the IUPAC name of methyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate?
The IUPAC name of methyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate (CID 10708763) is methyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate.
What is the SMILES notation for methyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate?
The canonical SMILES for methyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate is COC(=O)[C@@]1(/C=C/c2ccccc2)[C@@H]2Oc3ccccc3[C@@H]21.
What is the InChIKey of methyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate?
The InChIKey is MMWRWQKMIXAKHR-BPPVHNALSA-N. The full InChI is InChI=1S/C19H16O3/c1-21-18(20)19(12-11-13-7-3-2-4-8-13)16-14-9-5-6-10-15(14)22-17(16)19/h2-12,16-17H,1H3/b12-11+/t16-,17+,19+/m0/s1.
What are the key properties of methyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate?
methyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate is sourced from PubChem (CID 10708763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).