(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C11H10O3 — CID 99726446

IUPAC(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]12
InChIInChI=1S/C11H10O3/c12-10-8-4-1-2-5(7-3-6(4)7)9(8)11(13)14-10/h1-2,4-9H,3H2/t4-,5-,6-,7+,8+,9-/m1/s1
InChIKeyQMLYJZNAGFCCGP-CMLZIERQSA-N
MW190.20 g/mol
LogP0.75
Rot. Bonds

About (1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 99726446) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is (1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID99726446
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]12
InChIInChI=1S/C11H10O3/c12-10-8-4-1-2-5(7-3-6(4)7)9(8)11(13)14-10/h1-2,4-9H,3H2/t4-,5-,6-,7+,8+,9-/m1/s1
InChIKeyQMLYJZNAGFCCGP-CMLZIERQSA-N
XLogP0.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 50.75
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,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124604678
(1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione
CID 10265793
(1R,2R,6S,7S)-10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10487543
4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone
CID 159741638
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 90482216
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
(1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98126498
(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98064195
(1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095262
3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid
CID 13179441
pentacyclo[7.5.0.02,8.03,12.05,11]tetradeca-6,13-dien-4-one
CID 102239353

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 99726446) is (1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1OC(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]12.
What is the InChIKey of (1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is QMLYJZNAGFCCGP-CMLZIERQSA-N. The full InChI is InChI=1S/C11H10O3/c12-10-8-4-1-2-5(7-3-6(4)7)9(8)11(13)14-10/h1-2,4-9H,3H2/t4-,5-,6-,7+,8+,9-/m1/s1.
What are the key properties of (1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 190.20 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 99726446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).