(11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione

C17H14O5 — CID 42618247

IUPAC(11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione
SMILESCC1(C)O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H14O5/c1-17(2)13-12(16-10(22-17)7-11(18)21-16)14(19)8-5-3-4-6-9(8)15(13)20/h3-6,10,16H,7H2,1-2H3/t10-,16+/m1/s1
InChIKeyYNQWJSGTQYKNOA-HWPZZCPQSA-N
MW298.29 g/mol
LogP1.86
Rot. Bonds

About (11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione

(11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione (PubChem CID 42618247) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is (11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione.

Molecular Properties

Compound Name(11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione
PubChem CID42618247
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name(11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione
SMILESCC1(C)O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H14O5/c1-17(2)13-12(16-10(22-17)7-11(18)21-16)14(19)8-5-3-4-6-9(8)15(13)20/h3-6,10,16H,7H2,1-2H3/t10-,16+/m1/s1
InChIKeyYNQWJSGTQYKNOA-HWPZZCPQSA-N
XLogP1.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione?
The IUPAC name of (11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione (CID 42618247) is (11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione.
What is the SMILES notation for (11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione?
The canonical SMILES for (11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione is CC1(C)O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O.
What is the InChIKey of (11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione?
The InChIKey is YNQWJSGTQYKNOA-HWPZZCPQSA-N. The full InChI is InChI=1S/C17H14O5/c1-17(2)13-12(16-10(22-17)7-11(18)21-16)14(19)8-5-3-4-6-9(8)15(13)20/h3-6,10,16H,7H2,1-2H3/t10-,16+/m1/s1.
What are the key properties of (11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione?
(11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione has a molecular weight of 298.29 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15R)-17,17-dimethyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione is sourced from PubChem (CID 42618247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).