trans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C22H26O3 — CID 12708735

IUPACtrans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C
InChIInChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20-/m0/s1
InChIKeyVEMKTZHHVJILDY-PMACEKPBSA-N
MW338.45 g/mol
LogP5.15
Rot. Bonds6

About trans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

trans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 12708735) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is trans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID12708735
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Nametrans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C
InChIInChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20-/m0/s1
InChIKeyVEMKTZHHVJILDY-PMACEKPBSA-N
XLogP5.15
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate with MolForge

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Related Compounds

Resmethrin
CID 5053
Bioresmethrin
CID 162381
Fraxinellone
CID 124039
Kadethrin
CID 12940701
Ethyl 2-phenyl-3-furoate
CID 62007
3-Furan-3-yl-3a,7-dimethyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one
CID 500095
Shikonofuran C
CID 5321288
3-Furanmethanol, 5-(phenylmethyl)-
CID 12364396
Shikonofuran D
CID 5321289
Linderalactone
CID 6450191
2-Methyl-5-phenylfuran-3-carboxylic acid
CID 736516
2-Phenylfuran-3-carboxylic acid
CID 234849

Frequently Asked Questions

What is the IUPAC name of trans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 12708735) is trans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=C[C@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C.
What is the InChIKey of trans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is VEMKTZHHVJILDY-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of trans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
trans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 12708735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).