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

C23H18O6 — CID 42625066

IUPAC(11R,15R,17S)-17-(phenylmethoxymethyl)-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](COCc3ccccc3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1
InChIInChI=1S/C23H18O6/c24-18-10-16-23(29-18)20-19(21(25)14-8-4-5-9-15(14)22(20)26)17(28-16)12-27-11-13-6-2-1-3-7-13/h1-9,16-17,23H,10-12H2/t16-,17-,23+/m1/s1
InChIKeyAOWGZOCUPHAWLJ-QZMQVMSPSA-N
MW390.39 g/mol
LogP2.66
Rot. Bonds4

About (11R,15R,17S)-17-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione (PubChem CID 42625066) has the molecular formula C23H18O6 and a molecular weight of 390.39 g/mol. Its IUPAC name is (11R,15R,17S)-17-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione
PubChem CID42625066
Molecular FormulaC23H18O6
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Name(11R,15R,17S)-17-(phenylmethoxymethyl)-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](COCc3ccccc3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1
InChIInChI=1S/C23H18O6/c24-18-10-16-23(29-18)20-19(21(25)14-8-4-5-9-15(14)22(20)26)17(28-16)12-27-11-13-6-2-1-3-7-13/h1-9,16-17,23H,10-12H2/t16-,17-,23+/m1/s1
InChIKeyAOWGZOCUPHAWLJ-QZMQVMSPSA-N
XLogP2.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11R,15R,17S)-17-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione (CID 42625066) is (11R,15R,17S)-17-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-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](COCc3ccccc3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1.
What is the InChIKey of (11R,15R,17S)-17-(phenylmethoxymethyl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione?
The InChIKey is AOWGZOCUPHAWLJ-QZMQVMSPSA-N. The full InChI is InChI=1S/C23H18O6/c24-18-10-16-23(29-18)20-19(21(25)14-8-4-5-9-15(14)22(20)26)17(28-16)12-27-11-13-6-2-1-3-7-13/h1-9,16-17,23H,10-12H2/t16-,17-,23+/m1/s1.
What are the key properties of (11R,15R,17S)-17-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-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 390.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15R,17S)-17-(phenylmethoxymethyl)-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 42625066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).