(1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione

C18H18O3 — CID 125035077

IUPAC(1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione
SMILESC[C@@H]1C=C[C@H](C)[C@]23C(=O)OC(=O)[C@]12CCc1ccccc13
InChIInChI=1S/C18H18O3/c1-11-7-8-12(2)18-14-6-4-3-5-13(14)9-10-17(11,18)15(19)21-16(18)20/h3-8,11-12H,9-10H2,1-2H3/t11-,12+,17+,18+/m1/s1
InChIKeyNKYDTFPGUPBBDS-BVNNNZQISA-N
MW282.34 g/mol
LogP2.78
Rot. Bonds

About (1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione

(1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione (PubChem CID 125035077) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione.

Molecular Properties

Compound Name(1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione
PubChem CID125035077
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione
SMILESC[C@@H]1C=C[C@H](C)[C@]23C(=O)OC(=O)[C@]12CCc1ccccc13
InChIInChI=1S/C18H18O3/c1-11-7-8-12(2)18-14-6-4-3-5-13(14)9-10-17(11,18)15(19)21-16(18)20/h3-8,11-12H,9-10H2,1-2H3/t11-,12+,17+,18+/m1/s1
InChIKeyNKYDTFPGUPBBDS-BVNNNZQISA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.78
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,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione with MolForge

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Related Compounds

(3S)-spiro[1,2-dihydroindene-3,3'-oxolane]-2',5'-dione
CID 129374458
14-methyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene
CID 56694868
spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
CID 13053011
(2S,5S)-5-methylspiro[1,3-dioxolane-2,4'-2,3-dihydro-1H-naphthalene]-4-one
CID 14546289
spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-one
CID 22357444
5,5-dimethyl-7,11b-dihydro-6H-[1,3]oxazolo[2,3-a][2]benzazepine-2,3-dione
CID 11021159
(1R)-1-tert-butyl-2,3-dihydroindene-1-carbaldehyde
CID 102391535
(1R,1aS,6aR)-1-methyl-1a,6a-diphenyl-1,6-dihydrocyclopropa[a]indene
CID 134980767
(2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione
CID 10641844
1-(chloromethyl)-2,3-dihydroindene-1-carbaldehyde
CID 130640609
1,1'-dimethylspiro[1H-isochromene-4,4'-piperidine]-3-one
CID 14976651
1-methylsulfanyl-2,3-dihydroindene-1-carboxylic acid
CID 82235218

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione?
The IUPAC name of (1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione (CID 125035077) is (1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione.
What is the SMILES notation for (1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione?
The canonical SMILES for (1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione is C[C@@H]1C=C[C@H](C)[C@]23C(=O)OC(=O)[C@]12CCc1ccccc13.
What is the InChIKey of (1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione?
The InChIKey is NKYDTFPGUPBBDS-BVNNNZQISA-N. The full InChI is InChI=1S/C18H18O3/c1-11-7-8-12(2)18-14-6-4-3-5-13(14)9-10-17(11,18)15(19)21-16(18)20/h3-8,11-12H,9-10H2,1-2H3/t11-,12+,17+,18+/m1/s1.
What are the key properties of (1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione?
(1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione has a molecular weight of 282.34 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione is sourced from PubChem (CID 125035077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).