dimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate

C15H18O5 — CID 11129611

IUPACdimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate
SMILESC=C[C@@H]1C[C@]2(C(=O)OC)C[C@@H](C=C)C(C(=O)OC)=C2O1
InChIInChI=1S/C15H18O5/c1-5-9-7-15(14(17)19-4)8-10(6-2)20-12(15)11(9)13(16)18-3/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10-,15-/m1/s1
InChIKeyIHBMERJMVWMCFH-IQMDTDKHSA-N
MW278.30 g/mol
LogP1.75
Rot. Bonds4

About dimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate

dimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate (PubChem CID 11129611) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate
PubChem CID11129611
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namedimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate
SMILESC=C[C@@H]1C[C@]2(C(=O)OC)C[C@@H](C=C)C(C(=O)OC)=C2O1
InChIInChI=1S/C15H18O5/c1-5-9-7-15(14(17)19-4)8-10(6-2)20-12(15)11(9)13(16)18-3/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10-,15-/m1/s1
InChIKeyIHBMERJMVWMCFH-IQMDTDKHSA-N
XLogP1.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate?
The IUPAC name of dimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate (CID 11129611) is dimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate?
The canonical SMILES for dimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate is C=C[C@@H]1C[C@]2(C(=O)OC)C[C@@H](C=C)C(C(=O)OC)=C2O1.
What is the InChIKey of dimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate?
The InChIKey is IHBMERJMVWMCFH-IQMDTDKHSA-N. The full InChI is InChI=1S/C15H18O5/c1-5-9-7-15(14(17)19-4)8-10(6-2)20-12(15)11(9)13(16)18-3/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10-,15-/m1/s1.
What are the key properties of dimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate?
dimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate is sourced from PubChem (CID 11129611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).