(5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione

C15H18O3 — CID 164684075

IUPAC(5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione
SMILESC=CC[C@@H]1C[C@H]2C3=C(CCCC3=O)O[C@H]2CC1=O
InChIInChI=1S/C15H18O3/c1-2-4-9-7-10-14(8-12(9)17)18-13-6-3-5-11(16)15(10)13/h2,9-10,14H,1,3-8H2/t9-,10-,14+/m1/s1
InChIKeyVGJKUGJULQNVAN-RULNRJAQSA-N
MW246.31 g/mol
LogP2.56
Rot. Bonds2

About (5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione

(5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione (PubChem CID 164684075) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione.

Molecular Properties

Compound Name(5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione
PubChem CID164684075
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione
SMILESC=CC[C@@H]1C[C@H]2C3=C(CCCC3=O)O[C@H]2CC1=O
InChIInChI=1S/C15H18O3/c1-2-4-9-7-10-14(8-12(9)17)18-13-6-3-5-11(16)15(10)13/h2,9-10,14H,1,3-8H2/t9-,10-,14+/m1/s1
InChIKeyVGJKUGJULQNVAN-RULNRJAQSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione?
The IUPAC name of (5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione (CID 164684075) is (5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione.
What is the SMILES notation for (5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione?
The canonical SMILES for (5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione is C=CC[C@@H]1C[C@H]2C3=C(CCCC3=O)O[C@H]2CC1=O.
What is the InChIKey of (5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione?
The InChIKey is VGJKUGJULQNVAN-RULNRJAQSA-N. The full InChI is InChI=1S/C15H18O3/c1-2-4-9-7-10-14(8-12(9)17)18-13-6-3-5-11(16)15(10)13/h2,9-10,14H,1,3-8H2/t9-,10-,14+/m1/s1.
What are the key properties of (5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione?
(5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione has a molecular weight of 246.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione is sourced from PubChem (CID 164684075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).