cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

C23H24O4S — CID 12940702

IUPACcis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESCC1(C)[C@H](/C=C2\CCSC2=O)[C@H]1C(=O)OCc1coc(Cc2ccccc2)c1
InChIInChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20+/m1/s1
InChIKeyUGWALRUNBSBTGI-NPJZFRQBSA-N
MW396.51 g/mol
LogP4.78
Rot. Bonds6

About cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate (PubChem CID 12940702) has the molecular formula C23H24O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
PubChem CID12940702
Molecular FormulaC23H24O4S
Molecular Weight396.51 g/mol
Exact Mass396.14
IUPAC Namecis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESCC1(C)[C@H](/C=C2\CCSC2=O)[C@H]1C(=O)OCc1coc(Cc2ccccc2)c1
InChIInChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20+/m1/s1
InChIKeyUGWALRUNBSBTGI-NPJZFRQBSA-N
XLogP4.78
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-[(Z)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 6089304
(5-benzylfuran-3-yl)methyl 3-[(E)-2-cyclopentylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23447064
trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54142900
trans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 57116472
trans-ethyl (1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 159956077
trans-[(R)-(2-benzyl-1,3-thiazol-5-yl)-cyanomethyl] (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 57064334
(3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 13080300
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70012599
(5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 20571112
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
(5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 22838378

Frequently Asked Questions

What is the IUPAC name of cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate (CID 12940702) is cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate is CC1(C)[C@H](/C=C2\CCSC2=O)[C@H]1C(=O)OCc1coc(Cc2ccccc2)c1.
What is the InChIKey of cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The InChIKey is UGWALRUNBSBTGI-NPJZFRQBSA-N. The full InChI is InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20+/m1/s1.
What are the key properties of cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 12940702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).