ethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate

C14H16O5 — CID 10956407

IUPACethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C2=C1CC/C=C\C(C)O2
InChIInChI=1S/C14H16O5/c1-3-17-12(15)8-11-10-7-5-4-6-9(2)18-13(10)14(16)19-11/h4,6,8-9H,3,5,7H2,1-2H3/b6-4-,11-8-
InChIKeyLKPRQENNMREQNA-DGBPBKOVSA-N
MW264.28 g/mol
LogP2.00
Rot. Bonds2

About ethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate

ethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate (PubChem CID 10956407) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate
PubChem CID10956407
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Nameethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C2=C1CC/C=C\C(C)O2
InChIInChI=1S/C14H16O5/c1-3-17-12(15)8-11-10-7-5-4-6-9(2)18-13(10)14(16)19-11/h4,6,8-9H,3,5,7H2,1-2H3/b6-4-,11-8-
InChIKeyLKPRQENNMREQNA-DGBPBKOVSA-N
XLogP2.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate (CID 10956407) is ethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate is CCOC(=O)/C=C1\OC(=O)C2=C1CC/C=C\C(C)O2.
What is the InChIKey of ethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate?
The InChIKey is LKPRQENNMREQNA-DGBPBKOVSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-17-12(15)8-11-10-7-5-4-6-9(2)18-13(10)14(16)19-11/h4,6,8-9H,3,5,7H2,1-2H3/b6-4-,11-8-.
What are the key properties of ethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate?
ethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate has a molecular weight of 264.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate is sourced from PubChem (CID 10956407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).