[(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate

C22H20O6 — CID 162985466

IUPAC[(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)O[C@@H](c1ccccc1)[C@@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O
InChIInChI=1S/C22H20O6/c23-17(12-11-14-7-3-1-4-8-14)27-20(15-9-5-2-6-10-15)22-19(25)21-16(26-22)13-18(24)28-21/h1-12,16,19-22,25H,13H2/t16-,19-,20-,21+,22+/m0/s1
InChIKeyGDYNBHXFRSGEGM-XXGVUKKKSA-N
MW380.40 g/mol
LogP2.43
Rot. Bonds5

About [(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate

[(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate (PubChem CID 162985466) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate
PubChem CID162985466
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name[(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)O[C@@H](c1ccccc1)[C@@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O
InChIInChI=1S/C22H20O6/c23-17(12-11-14-7-3-1-4-8-14)27-20(15-9-5-2-6-10-15)22-19(25)21-16(26-22)13-18(24)28-21/h1-12,16,19-22,25H,13H2/t16-,19-,20-,21+,22+/m0/s1
InChIKeyGDYNBHXFRSGEGM-XXGVUKKKSA-N
XLogP2.43
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate with MolForge

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Related Compounds

[(3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl)-phenylmethyl] 3-phenylprop-2-enoate
CID 162985465
[(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate
CID 23642765
(2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10083438
(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 155549237
(2R,3S,3aR,6aR)-2-benzyl-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 46897991
(2R,3S,3aS,6aR)-3-phenylmethoxy-2-[(R)-phenyl(phenylmethoxy)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 11070018
(2R,3R,3aS,6aR)-3-phenylmethoxy-2-[(R)-phenyl(phenylmethoxy)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 102030110
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
[(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate
CID 102191998
(3S,3aS,6aR)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 101434850
(3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 101434851
diaminomethyl 3-phenylprop-2-enoate
CID 59346009

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate?
The IUPAC name of [(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate (CID 162985466) is [(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate?
The canonical SMILES for [(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)O[C@@H](c1ccccc1)[C@@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O.
What is the InChIKey of [(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate?
The InChIKey is GDYNBHXFRSGEGM-XXGVUKKKSA-N. The full InChI is InChI=1S/C22H20O6/c23-17(12-11-14-7-3-1-4-8-14)27-20(15-9-5-2-6-10-15)22-19(25)21-16(26-22)13-18(24)28-21/h1-12,16,19-22,25H,13H2/t16-,19-,20-,21+,22+/m0/s1.
What are the key properties of [(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate?
[(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162985466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).