[(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate

C31H26O7 — CID 118715708

IUPAC[(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)O[C@@H]1[C@H]2OC(=O)C[C@H]2O[C@@H]1[C@@H](OC(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26O7/c32-25(18-16-21-10-4-1-5-11-21)36-28(23-14-8-3-9-15-23)30-31(29-24(35-30)20-27(34)38-29)37-26(33)19-17-22-12-6-2-7-13-22/h1-19,24,28-31H,20H2/b18-16+,19-17+/t24-,28+,29+,30-,31-/m1/s1
InChIKeyDQJWUTFOIIPQBE-ZMPLCXEMSA-N
MW510.54 g/mol
LogP4.69
Rot. Bonds8

About [(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate

[(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 118715708) has the molecular formula C31H26O7 and a molecular weight of 510.54 g/mol. Its IUPAC name is [(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID118715708
Molecular FormulaC31H26O7
Molecular Weight510.54 g/mol
Exact Mass510.17
IUPAC Name[(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)O[C@@H]1[C@H]2OC(=O)C[C@H]2O[C@@H]1[C@@H](OC(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26O7/c32-25(18-16-21-10-4-1-5-11-21)36-28(23-14-8-3-9-15-23)30-31(29-24(35-30)20-27(34)38-29)37-26(33)19-17-22-12-6-2-7-13-22/h1-19,24,28-31H,20H2/b18-16+,19-17+/t24-,28+,29+,30-,31-/m1/s1
InChIKeyDQJWUTFOIIPQBE-ZMPLCXEMSA-N
XLogP4.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate (CID 118715708) is [(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)O[C@@H]1[C@H]2OC(=O)C[C@H]2O[C@@H]1[C@@H](OC(=O)/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is DQJWUTFOIIPQBE-ZMPLCXEMSA-N. The full InChI is InChI=1S/C31H26O7/c32-25(18-16-21-10-4-1-5-11-21)36-28(23-14-8-3-9-15-23)30-31(29-24(35-30)20-27(34)38-29)37-26(33)19-17-22-12-6-2-7-13-22/h1-19,24,28-31H,20H2/b18-16+,19-17+/t24-,28+,29+,30-,31-/m1/s1.
What are the key properties of [(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate?
[(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 510.54 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 118715708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).