ethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate

C22H22O4 — CID 11121660

IUPACethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@H]1C(c1ccccc1)(c1ccccc1)OC2=O
InChIInChI=1S/C22H22O4/c1-2-25-19(23)21-15-9-14-18(21)22(26-20(21)24,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18H,2,9,14-15H2,1H3/t18-,21+/m0/s1
InChIKeyFDDVPXMFRFJXAU-GHTZIAJQSA-N
MW350.41 g/mol
LogP3.84
Rot. Bonds4

About ethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate

ethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate (PubChem CID 11121660) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is ethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate
PubChem CID11121660
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Nameethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@H]1C(c1ccccc1)(c1ccccc1)OC2=O
InChIInChI=1S/C22H22O4/c1-2-25-19(23)21-15-9-14-18(21)22(26-20(21)24,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18H,2,9,14-15H2,1H3/t18-,21+/m0/s1
InChIKeyFDDVPXMFRFJXAU-GHTZIAJQSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate?
The IUPAC name of ethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate (CID 11121660) is ethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate.
What is the SMILES notation for ethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate?
The canonical SMILES for ethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate is CCOC(=O)[C@@]12CCC[C@@H]1C(c1ccccc1)(c1ccccc1)OC2=O.
What is the InChIKey of ethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate?
The InChIKey is FDDVPXMFRFJXAU-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H22O4/c1-2-25-19(23)21-15-9-14-18(21)22(26-20(21)24,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18H,2,9,14-15H2,1H3/t18-,21+/m0/s1.
What are the key properties of ethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate?
ethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate has a molecular weight of 350.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate is sourced from PubChem (CID 11121660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).