(1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione

C13H16O3 — CID 98164295

IUPAC(1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione
SMILESO=C1C[C@]23CC=CC[C@]2(CCCC3)C(=O)O1
InChIInChI=1S/C13H16O3/c14-10-9-12-5-1-3-7-13(12,11(15)16-10)8-4-2-6-12/h1,3H,2,4-9H2/t12-,13+/m1/s1
InChIKeyZMCYGHLKWXDTLW-OLZOCXBDSA-N
MW220.27 g/mol
LogP2.36
Rot. Bonds

About (1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione

(1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione (PubChem CID 98164295) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione.

Molecular Properties

Compound Name(1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione
PubChem CID98164295
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione
SMILESO=C1C[C@]23CC=CC[C@]2(CCCC3)C(=O)O1
InChIInChI=1S/C13H16O3/c14-10-9-12-5-1-3-7-13(12,11(15)16-10)8-4-2-6-12/h1,3H,2,4-9H2/t12-,13+/m1/s1
InChIKeyZMCYGHLKWXDTLW-OLZOCXBDSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one
CID 10773668
2-oxaspiro[4.4]nonane-1,3-dione
CID 2737102
tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione
CID 90482245
tricyclo[4.3.3.01,6]dodec-3-ene
CID 14114531
(1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene
CID 94037220
tricyclo[3.3.2.01,5]decan-9-one
CID 12564319
7-oxadispiro[4.0.46.45]tetradec-12-en-11-one
CID 14932389
trispiro[3.0.0.46.25.24]tetradecan-11-one
CID 23727770
(5R)-trispiro[3.0.0.46.25.24]tetradecan-11-one
CID 23727846
13-oxadispiro[4.0.66.25]tetradecan-14-one
CID 10465651
16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-trien-15-one
CID 122216110
(1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene
CID 94034911

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione?
The IUPAC name of (1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione (CID 98164295) is (1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione.
What is the SMILES notation for (1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione?
The canonical SMILES for (1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione is O=C1C[C@]23CC=CC[C@]2(CCCC3)C(=O)O1.
What is the InChIKey of (1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione?
The InChIKey is ZMCYGHLKWXDTLW-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H16O3/c14-10-9-12-5-1-3-7-13(12,11(15)16-10)8-4-2-6-12/h1,3H,2,4-9H2/t12-,13+/m1/s1.
What are the key properties of (1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione?
(1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione has a molecular weight of 220.27 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione is sourced from PubChem (CID 98164295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).