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

C18H16O5 — CID 42618245

IUPAC(11R,15R,17S)-17-propyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione
SMILESCCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16O5/c1-2-5-11-14-15(18-12(22-11)8-13(19)23-18)17(21)10-7-4-3-6-9(10)16(14)20/h3-4,6-7,11-12,18H,2,5,8H2,1H3/t11-,12+,18-/m0/s1
InChIKeyAWQDEPOBZKVDQV-IUUKEHGRSA-N
MW312.32 g/mol
LogP2.25
Rot. Bonds2

About (11R,15R,17S)-17-propyl-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-propyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione (PubChem CID 42618245) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is (11R,15R,17S)-17-propyl-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-propyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione
PubChem CID42618245
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name(11R,15R,17S)-17-propyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione
SMILESCCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16O5/c1-2-5-11-14-15(18-12(22-11)8-13(19)23-18)17(21)10-7-4-3-6-9(10)16(14)20/h3-4,6-7,11-12,18H,2,5,8H2,1H3/t11-,12+,18-/m0/s1
InChIKeyAWQDEPOBZKVDQV-IUUKEHGRSA-N
XLogP2.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11R,15R,17S)-17-propyl-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-propyl-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-propyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione (CID 42618245) is (11R,15R,17S)-17-propyl-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-propyl-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-propyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione is CCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O.
What is the InChIKey of (11R,15R,17S)-17-propyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-2,9,13-trione?
The InChIKey is AWQDEPOBZKVDQV-IUUKEHGRSA-N. The full InChI is InChI=1S/C18H16O5/c1-2-5-11-14-15(18-12(22-11)8-13(19)23-18)17(21)10-7-4-3-6-9(10)16(14)20/h3-4,6-7,11-12,18H,2,5,8H2,1H3/t11-,12+,18-/m0/s1.
What are the key properties of (11R,15R,17S)-17-propyl-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-propyl-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 312.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15R,17S)-17-propyl-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 42618245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).