(11R,15R,17S)-17-(4-hydroxyphenyl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione

C21H14O6 — CID 42618240

IUPAC(11R,15R,17S)-17-(4-hydroxyphenyl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione
SMILESO=C1C[C@H]2O[C@@H](c3ccc(O)cc3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1
InChIInChI=1S/C21H14O6/c22-11-7-5-10(6-8-11)20-16-17(21-14(26-20)9-15(23)27-21)19(25)13-4-2-1-3-12(13)18(16)24/h1-8,14,20-22H,9H2/t14-,20+,21+/m1/s1
InChIKeyGPKTXVNBWXOGHI-OREJSRFESA-N
MW362.34 g/mol
LogP2.52
Rot. Bonds1

About (11R,15R,17S)-17-(4-hydroxyphenyl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione

(11R,15R,17S)-17-(4-hydroxyphenyl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione (PubChem CID 42618240) has the molecular formula C21H14O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is (11R,15R,17S)-17-(4-hydroxyphenyl)-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,17S)-17-(4-hydroxyphenyl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione
PubChem CID42618240
Molecular FormulaC21H14O6
Molecular Weight362.34 g/mol
Exact Mass362.08
IUPAC Name(11R,15R,17S)-17-(4-hydroxyphenyl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione
SMILESO=C1C[C@H]2O[C@@H](c3ccc(O)cc3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1
InChIInChI=1S/C21H14O6/c22-11-7-5-10(6-8-11)20-16-17(21-14(26-20)9-15(23)27-21)19(25)13-4-2-1-3-12(13)18(16)24/h1-8,14,20-22H,9H2/t14-,20+,21+/m1/s1
InChIKeyGPKTXVNBWXOGHI-OREJSRFESA-N
XLogP2.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11R,15R,17S)-17-(4-hydroxyphenyl)-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,17S)-17-(4-hydroxyphenyl)-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,17S)-17-(4-hydroxyphenyl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione (CID 42618240) is (11R,15R,17S)-17-(4-hydroxyphenyl)-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,17S)-17-(4-hydroxyphenyl)-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,17S)-17-(4-hydroxyphenyl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione is O=C1C[C@H]2O[C@@H](c3ccc(O)cc3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1.
What is the InChIKey of (11R,15R,17S)-17-(4-hydroxyphenyl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione?
The InChIKey is GPKTXVNBWXOGHI-OREJSRFESA-N. The full InChI is InChI=1S/C21H14O6/c22-11-7-5-10(6-8-11)20-16-17(21-14(26-20)9-15(23)27-21)19(25)13-4-2-1-3-12(13)18(16)24/h1-8,14,20-22H,9H2/t14-,20+,21+/m1/s1.
What are the key properties of (11R,15R,17S)-17-(4-hydroxyphenyl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione?
(11R,15R,17S)-17-(4-hydroxyphenyl)-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 362.34 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15R,17S)-17-(4-hydroxyphenyl)-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 42618240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).