(3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione

C17H16O5 — CID 46939684

IUPAC(3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione
SMILESO=C1C[C@H]2C3=C(C[C@H](O)[C@H]2O1)O[C@H](c1ccccc1)CC3=O
InChIInChI=1S/C17H16O5/c18-11-7-13(9-4-2-1-3-5-9)21-14-8-12(19)17-10(16(11)14)6-15(20)22-17/h1-5,10,12-13,17,19H,6-8H2/t10-,12-,13-,17-/m0/s1
InChIKeyLCYOEQRSFIXYFW-PYERRIOISA-N
MW300.31 g/mol
LogP1.67
Rot. Bonds1

About (3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione

(3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione (PubChem CID 46939684) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione.

Molecular Properties

Compound Name(3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione
PubChem CID46939684
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione
SMILESO=C1C[C@H]2C3=C(C[C@H](O)[C@H]2O1)O[C@H](c1ccccc1)CC3=O
InChIInChI=1S/C17H16O5/c18-11-7-13(9-4-2-1-3-5-9)21-14-8-12(19)17-10(16(11)14)6-15(20)22-17/h1-5,10,12-13,17,19H,6-8H2/t10-,12-,13-,17-/m0/s1
InChIKeyLCYOEQRSFIXYFW-PYERRIOISA-N
XLogP1.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione?
The IUPAC name of (3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione (CID 46939684) is (3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione.
What is the SMILES notation for (3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione?
The canonical SMILES for (3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione is O=C1C[C@H]2C3=C(C[C@H](O)[C@H]2O1)O[C@H](c1ccccc1)CC3=O.
What is the InChIKey of (3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione?
The InChIKey is LCYOEQRSFIXYFW-PYERRIOISA-N. The full InChI is InChI=1S/C17H16O5/c18-11-7-13(9-4-2-1-3-5-9)21-14-8-12(19)17-10(16(11)14)6-15(20)22-17/h1-5,10,12-13,17,19H,6-8H2/t10-,12-,13-,17-/m0/s1.
What are the key properties of (3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione?
(3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione has a molecular weight of 300.31 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione is sourced from PubChem (CID 46939684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).