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

C16H12O5 — CID 25189112

IUPAC(11R,15R,17R)-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione
SMILESC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H12O5/c1-7-12-13(16-10(20-7)6-11(17)21-16)15(19)9-5-3-2-4-8(9)14(12)18/h2-5,7,10,16H,6H2,1H3/t7-,10-,16+/m1/s1
InChIKeyCLQWEHDPSOGFQR-FJHWUWLYSA-N
MW284.27 g/mol
LogP1.47
Rot. Bonds

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

(11R,15R,17R)-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione (PubChem CID 25189112) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is (11R,15R,17R)-17-methyl-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,17R)-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione
PubChem CID25189112
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name(11R,15R,17R)-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione
SMILESC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H12O5/c1-7-12-13(16-10(20-7)6-11(17)21-16)15(19)9-5-3-2-4-8(9)14(12)18/h2-5,7,10,16H,6H2,1H3/t7-,10-,16+/m1/s1
InChIKeyCLQWEHDPSOGFQR-FJHWUWLYSA-N
XLogP1.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11R,15R,17R)-17-methyl-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,17R)-17-methyl-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,17R)-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione (CID 25189112) is (11R,15R,17R)-17-methyl-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,17R)-17-methyl-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,17R)-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione is C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O.
What is the InChIKey of (11R,15R,17R)-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione?
The InChIKey is CLQWEHDPSOGFQR-FJHWUWLYSA-N. The full InChI is InChI=1S/C16H12O5/c1-7-12-13(16-10(20-7)6-11(17)21-16)15(19)9-5-3-2-4-8(9)14(12)18/h2-5,7,10,16H,6H2,1H3/t7-,10-,16+/m1/s1.
What are the key properties of (11R,15R,17R)-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione?
(11R,15R,17R)-17-methyl-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 284.27 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15R,17R)-17-methyl-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 25189112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).