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

C18H18O5 — CID 46939685

IUPAC(3aR,4S,7S,9bR)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione
SMILESCO[C@H]1CC2=C(C(=O)C[C@@H](c3ccccc3)O2)[C@H]2CC(=O)O[C@@H]12
InChIInChI=1S/C18H18O5/c1-21-15-9-14-17(11-7-16(20)23-18(11)15)12(19)8-13(22-14)10-5-3-2-4-6-10/h2-6,11,13,15,18H,7-9H2,1H3/t11-,13+,15+,18-/m1/s1
InChIKeyCEQRNWQUBHZVDF-MTKHPJAWSA-N
MW314.34 g/mol
LogP2.32
Rot. Bonds2

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

(3aR,4S,7S,9bR)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione (PubChem CID 46939685) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (3aR,4S,7S,9bR)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione.

Molecular Properties

Compound Name(3aR,4S,7S,9bR)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione
PubChem CID46939685
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(3aR,4S,7S,9bR)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione
SMILESCO[C@H]1CC2=C(C(=O)C[C@@H](c3ccccc3)O2)[C@H]2CC(=O)O[C@@H]12
InChIInChI=1S/C18H18O5/c1-21-15-9-14-17(11-7-16(20)23-18(11)15)12(19)8-13(22-14)10-5-3-2-4-6-10/h2-6,11,13,15,18H,7-9H2,1H3/t11-,13+,15+,18-/m1/s1
InChIKeyCEQRNWQUBHZVDF-MTKHPJAWSA-N
XLogP2.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,7S,9bR)-4-methoxy-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 (3aR,4S,7S,9bR)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione?
The IUPAC name of (3aR,4S,7S,9bR)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione (CID 46939685) is (3aR,4S,7S,9bR)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione.
What is the SMILES notation for (3aR,4S,7S,9bR)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione?
The canonical SMILES for (3aR,4S,7S,9bR)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione is CO[C@H]1CC2=C(C(=O)C[C@@H](c3ccccc3)O2)[C@H]2CC(=O)O[C@@H]12.
What is the InChIKey of (3aR,4S,7S,9bR)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione?
The InChIKey is CEQRNWQUBHZVDF-MTKHPJAWSA-N. The full InChI is InChI=1S/C18H18O5/c1-21-15-9-14-17(11-7-16(20)23-18(11)15)12(19)8-13(22-14)10-5-3-2-4-6-10/h2-6,11,13,15,18H,7-9H2,1H3/t11-,13+,15+,18-/m1/s1.
What are the key properties of (3aR,4S,7S,9bR)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione?
(3aR,4S,7S,9bR)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione has a molecular weight of 314.34 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,9bR)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione is sourced from PubChem (CID 46939685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).