(1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione

C16H14O3 — CID 124923402

IUPAC(1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
SMILESO=C1OC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2[C@@]23C=C[C@]12CC=CC3
InChIInChI=1S/C16H14O3/c17-13-11-9-3-4-10(12(11)14(18)19-13)16-6-2-1-5-15(9,16)7-8-16/h1-4,7-12H,5-6H2/t9-,10-,11+,12+,15-,16-/m1/s1
InChIKeyMBOCWUFISKKKSD-ZNNLQBODSA-N
MW254.28 g/mol
LogP2.01
Rot. Bonds

About (1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione

(1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione (PubChem CID 124923402) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is (1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione.

Molecular Properties

Compound Name(1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
PubChem CID124923402
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name(1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
SMILESO=C1OC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2[C@@]23C=C[C@]12CC=CC3
InChIInChI=1S/C16H14O3/c17-13-11-9-3-4-10(12(11)14(18)19-13)16-6-2-1-5-15(9,16)7-8-16/h1-4,7-12H,5-6H2/t9-,10-,11+,12+,15-,16-/m1/s1
InChIKeyMBOCWUFISKKKSD-ZNNLQBODSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.01
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'}

Analyze (1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione with MolForge

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Related Compounds

(1R)-11-oxatetracyclo[7.3.0.02,5.05,8]dodec-3-ene-10,12-dione
CID 129016270
CID 125035456
CID 125035456
15-oxaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene-10,14,16,20-tetrone
CID 15921750
3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione
CID 130177896
(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione
CID 87612264
2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 576011
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
(1R,3R,6R,8R,9S,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-2(7),4-diene-10,12-dione
CID 124923051
(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99726446
(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124604678
(1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 98554356
(1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
CID 94035015

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
The IUPAC name of (1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione (CID 124923402) is (1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione.
What is the SMILES notation for (1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
The canonical SMILES for (1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione is O=C1OC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2[C@@]23C=C[C@]12CC=CC3.
What is the InChIKey of (1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
The InChIKey is MBOCWUFISKKKSD-ZNNLQBODSA-N. The full InChI is InChI=1S/C16H14O3/c17-13-11-9-3-4-10(12(11)14(18)19-13)16-6-2-1-5-15(9,16)7-8-16/h1-4,7-12H,5-6H2/t9-,10-,11+,12+,15-,16-/m1/s1.
What are the key properties of (1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
(1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione has a molecular weight of 254.28 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7R,8R,9S,13S)-11-oxapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione is sourced from PubChem (CID 124923402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).