trans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C17H21FO6 — CID 67799055

IUPACtrans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOCc1ccc(COC(=O)[C@@H]2[C@H](/C=C(\F)C(=O)OC)C2(C)C)o1
InChIInChI=1S/C17H21FO6/c1-17(2)12(7-13(18)15(19)22-4)14(17)16(20)23-9-11-6-5-10(24-11)8-21-3/h5-7,12,14H,8-9H2,1-4H3/b13-7-/t12-,14-/m0/s1
InChIKeyPYIZFGQWBCIAPT-VJPQEFOGSA-N
MW340.35 g/mol
LogP2.77
Rot. Bonds7

About trans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 67799055) has the molecular formula C17H21FO6 and a molecular weight of 340.35 g/mol. Its IUPAC name is trans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID67799055
Molecular FormulaC17H21FO6
Molecular Weight340.35 g/mol
Exact Mass340.13
IUPAC Nametrans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOCc1ccc(COC(=O)[C@@H]2[C@H](/C=C(\F)C(=O)OC)C2(C)C)o1
InChIInChI=1S/C17H21FO6/c1-17(2)12(7-13(18)15(19)22-4)14(17)16(20)23-9-11-6-5-10(24-11)8-21-3/h5-7,12,14H,8-9H2,1-4H3/b13-7-/t12-,14-/m0/s1
InChIKeyPYIZFGQWBCIAPT-VJPQEFOGSA-N
XLogP2.77
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 67799055) is trans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is COCc1ccc(COC(=O)[C@@H]2[C@H](/C=C(\F)C(=O)OC)C2(C)C)o1.
What is the InChIKey of trans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PYIZFGQWBCIAPT-VJPQEFOGSA-N. The full InChI is InChI=1S/C17H21FO6/c1-17(2)12(7-13(18)15(19)22-4)14(17)16(20)23-9-11-6-5-10(24-11)8-21-3/h5-7,12,14H,8-9H2,1-4H3/b13-7-/t12-,14-/m0/s1.
What are the key properties of trans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 340.35 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 67799055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).