(1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione

C19H16O4 — CID 2261789

IUPAC(1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
SMILESO=C1/C(=C\c2ccco2)C[C@@H]2C[C@H]1C/C(=C\c1ccco1)C2=O
InChIInChI=1S/C19H16O4/c20-18-13-7-12(8-14(18)10-16-3-1-5-22-16)19(21)15(9-13)11-17-4-2-6-23-17/h1-6,10-13H,7-9H2/b14-10-,15-11+/t12-,13-/m0/s1
InChIKeyYNULTRHQOASKMT-FASLUZCESA-N
MW308.33 g/mol
LogP3.91
Rot. Bonds2

About (1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione

(1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione (PubChem CID 2261789) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is (1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione.

Molecular Properties

Compound Name(1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
PubChem CID2261789
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name(1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
SMILESO=C1/C(=C\c2ccco2)C[C@@H]2C[C@H]1C/C(=C\c1ccco1)C2=O
InChIInChI=1S/C19H16O4/c20-18-13-7-12(8-14(18)10-16-3-1-5-22-16)19(21)15(9-13)11-17-4-2-6-23-17/h1-6,10-13H,7-9H2/b14-10-,15-11+/t12-,13-/m0/s1
InChIKeyYNULTRHQOASKMT-FASLUZCESA-N
XLogP3.91
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione with MolForge

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Related Compounds

(1R,3Z,5R)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
CID 933207
(3Z,7Z)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
CID 5342343
(10E)-10-(furan-2-ylmethylidene)tricyclo[6.3.1.01,6]dodec-5-en-9-one
CID 10332544
(2Z)-2-(furan-2-ylmethylidene)cyclooctan-1-one
CID 177443971
3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one
CID 717827
(1R,3Z,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
CID 915771
(1S,3Z,5S)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
CID 6858993
(3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one
CID 6938019
(5Z)-5-(furan-2-ylmethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione
CID 177456796
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
(5Z)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-ylmethylidene)cyclopentan-1-one
CID 821633
2-[(Z)-2-chloroethenyl]furan
CID 11389398

Frequently Asked Questions

What is the IUPAC name of (1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione?
The IUPAC name of (1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione (CID 2261789) is (1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione.
What is the SMILES notation for (1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione?
The canonical SMILES for (1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione is O=C1/C(=C\c2ccco2)C[C@@H]2C[C@H]1C/C(=C\c1ccco1)C2=O.
What is the InChIKey of (1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione?
The InChIKey is YNULTRHQOASKMT-FASLUZCESA-N. The full InChI is InChI=1S/C19H16O4/c20-18-13-7-12(8-14(18)10-16-3-1-5-22-16)19(21)15(9-13)11-17-4-2-6-23-17/h1-6,10-13H,7-9H2/b14-10-,15-11+/t12-,13-/m0/s1.
What are the key properties of (1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione?
(1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione has a molecular weight of 308.33 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione is sourced from PubChem (CID 2261789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).