(3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one

C20H16O4 — CID 132599077

IUPAC(3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one
SMILESO=C1C(c2ccccc2)=C2OC[C@@H](O)[C@H]2O/C1=C\c1ccccc1
InChIInChI=1S/C20H16O4/c21-15-12-23-20-17(14-9-5-2-6-10-14)18(22)16(24-19(15)20)11-13-7-3-1-4-8-13/h1-11,15,19,21H,12H2/b16-11-/t15-,19-/m1/s1
InChIKeyVDSXMGFSDMGSOG-BXLMWOKJSA-N
MW320.34 g/mol
LogP2.80
Rot. Bonds2

About (3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one

(3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one (PubChem CID 132599077) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is (3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one.

Molecular Properties

Compound Name(3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one
PubChem CID132599077
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name(3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one
SMILESO=C1C(c2ccccc2)=C2OC[C@@H](O)[C@H]2O/C1=C\c1ccccc1
InChIInChI=1S/C20H16O4/c21-15-12-23-20-17(14-9-5-2-6-10-14)18(22)16(24-19(15)20)11-13-7-3-1-4-8-13/h1-11,15,19,21H,12H2/b16-11-/t15-,19-/m1/s1
InChIKeyVDSXMGFSDMGSOG-BXLMWOKJSA-N
XLogP2.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one
CID 132599082
(3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one
CID 134855366
(4S,7S)-4,7-dihydroxy-1,3-diphenyl-4,5,6,7-tetrahydroinden-2-one
CID 132917425
(1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204729
(4Z)-4-benzylidene-3-methyl-2-phenylcyclopent-2-en-1-one
CID 177476257
5-benzylidene-4-phenylfuran-2-one
CID 67301545
(2Z,5E)-2,5-bis[(4-phenylphenyl)methylidene]cyclopentan-1-one
CID 2313575
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one
CID 139255404
(2E)-2-benzylidene-4-(bromomethyl)-1,3-dioxolane
CID 134858764
(6S,6aR)-6-methyl-3-phenyl-6,6a-dihydro-4H-furo[3,4-b]furan-2-one
CID 102588532
(1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione
CID 6271135

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one?
The IUPAC name of (3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one (CID 132599077) is (3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one.
What is the SMILES notation for (3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one?
The canonical SMILES for (3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one is O=C1C(c2ccccc2)=C2OC[C@@H](O)[C@H]2O/C1=C\c1ccccc1.
What is the InChIKey of (3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one?
The InChIKey is VDSXMGFSDMGSOG-BXLMWOKJSA-N. The full InChI is InChI=1S/C20H16O4/c21-15-12-23-20-17(14-9-5-2-6-10-14)18(22)16(24-19(15)20)11-13-7-3-1-4-8-13/h1-11,15,19,21H,12H2/b16-11-/t15-,19-/m1/s1.
What are the key properties of (3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one?
(3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one has a molecular weight of 320.34 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one is sourced from PubChem (CID 132599077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).