[(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C23H22O7 — CID 118715697

IUPAC[(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H]2[C@H]3OC(=O)C[C@H]3O[C@@H]2[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C23H22O7/c1-27-16-10-7-14(8-11-16)9-12-18(24)29-23-21-17(13-19(25)30-21)28-22(23)20(26)15-5-3-2-4-6-15/h2-12,17,20-23,26H,13H2,1H3/b12-9+/t17-,20+,21+,22-,23-/m1/s1
InChIKeyFMZXNQOHTXSZCG-IMEYOLAUSA-N
MW410.42 g/mol
LogP2.44
Rot. Bonds6

About [(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 118715697) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is [(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID118715697
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name[(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H]2[C@H]3OC(=O)C[C@H]3O[C@@H]2[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C23H22O7/c1-27-16-10-7-14(8-11-16)9-12-18(24)29-23-21-17(13-19(25)30-21)28-22(23)20(26)15-5-3-2-4-6-15/h2-12,17,20-23,26H,13H2,1H3/b12-9+/t17-,20+,21+,22-,23-/m1/s1
InChIKeyFMZXNQOHTXSZCG-IMEYOLAUSA-N
XLogP2.44
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 118715697) is [(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H]2[C@H]3OC(=O)C[C@H]3O[C@@H]2[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is FMZXNQOHTXSZCG-IMEYOLAUSA-N. The full InChI is InChI=1S/C23H22O7/c1-27-16-10-7-14(8-11-16)9-12-18(24)29-23-21-17(13-19(25)30-21)28-22(23)20(26)15-5-3-2-4-6-15/h2-12,17,20-23,26H,13H2,1H3/b12-9+/t17-,20+,21+,22-,23-/m1/s1.
What are the key properties of [(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 410.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 118715697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).