dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate

C23H21FO5 — CID 125035575

IUPACdimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C(=Cc3ccc(F)cc3)[C@H]1[C@@]13O[C@]21[C@H]1CC[C@H]3C1
InChIInChI=1S/C23H21FO5/c1-27-20(25)16-17(21(26)28-2)19-15(9-11-3-7-14(24)8-4-11)18(16)22-12-5-6-13(10-12)23(19,22)29-22/h3-4,7-9,12-13,18-19H,5-6,10H2,1-2H3/t12-,13-,18+,19+,22+,23+/m0/s1
InChIKeyQHBNCLKKAWMDHB-OCIDSVSXSA-N
MW396.41 g/mol
LogP3.05
Rot. Bonds3

About dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate

dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate (PubChem CID 125035575) has the molecular formula C23H21FO5 and a molecular weight of 396.41 g/mol. Its IUPAC name is dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
PubChem CID125035575
Molecular FormulaC23H21FO5
Molecular Weight396.41 g/mol
Exact Mass396.14
IUPAC Namedimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C(=Cc3ccc(F)cc3)[C@H]1[C@@]13O[C@]21[C@H]1CC[C@H]3C1
InChIInChI=1S/C23H21FO5/c1-27-20(25)16-17(21(26)28-2)19-15(9-11-3-7-14(24)8-4-11)18(16)22-12-5-6-13(10-12)23(19,22)29-22/h3-4,7-9,12-13,18-19H,5-6,10H2,1-2H3/t12-,13-,18+,19+,22+,23+/m0/s1
InChIKeyQHBNCLKKAWMDHB-OCIDSVSXSA-N
XLogP3.05
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,2R,5R,7S,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate
CID 125036195
dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate
CID 125036197
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CID 170307924
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methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate (CID 125035575) is dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2C(=Cc3ccc(F)cc3)[C@H]1[C@@]13O[C@]21[C@H]1CC[C@H]3C1.
What is the InChIKey of dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate?
The InChIKey is QHBNCLKKAWMDHB-OCIDSVSXSA-N. The full InChI is InChI=1S/C23H21FO5/c1-27-20(25)16-17(21(26)28-2)19-15(9-11-3-7-14(24)8-4-11)18(16)22-12-5-6-13(10-12)23(19,22)29-22/h3-4,7-9,12-13,18-19H,5-6,10H2,1-2H3/t12-,13-,18+,19+,22+,23+/m0/s1.
What are the key properties of dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate?
dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate has a molecular weight of 396.41 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate is sourced from PubChem (CID 125035575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).