(4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one

C20H28O5 — CID 163112868

IUPAC(4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
SMILESCC1=C2CC[C@@]3(C)O[C@@H]3CC/C(C)=C\[C@H](OO)C/C(C)=C/[C@@H]2OC1=O
InChIInChI=1S/C20H28O5/c1-12-5-6-18-20(4,24-18)8-7-16-14(3)19(21)23-17(16)11-13(2)10-15(9-12)25-22/h9,11,15,17-18,22H,5-8,10H2,1-4H3/b12-9-,13-11+/t15-,17-,18+,20+/m0/s1
InChIKeyQZJBESRVGILFBE-ICDFMABQSA-N
MW348.44 g/mol
LogP4.10
Rot. Bonds1

About (4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one

(4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one (PubChem CID 163112868) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one.

Molecular Properties

Compound Name(4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
PubChem CID163112868
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
SMILESCC1=C2CC[C@@]3(C)O[C@@H]3CC/C(C)=C\[C@H](OO)C/C(C)=C/[C@@H]2OC1=O
InChIInChI=1S/C20H28O5/c1-12-5-6-18-20(4,24-18)8-7-16-14(3)19(21)23-17(16)11-13(2)10-15(9-12)25-22/h9,11,15,17-18,22H,5-8,10H2,1-4H3/b12-9-,13-11+/t15-,17-,18+,20+/m0/s1
InChIKeyQZJBESRVGILFBE-ICDFMABQSA-N
XLogP4.10
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one?
The IUPAC name of (4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one (CID 163112868) is (4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one.
What is the SMILES notation for (4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one?
The canonical SMILES for (4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one is CC1=C2CC[C@@]3(C)O[C@@H]3CC/C(C)=C\[C@H](OO)C/C(C)=C/[C@@H]2OC1=O.
What is the InChIKey of (4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one?
The InChIKey is QZJBESRVGILFBE-ICDFMABQSA-N. The full InChI is InChI=1S/C20H28O5/c1-12-5-6-18-20(4,24-18)8-7-16-14(3)19(21)23-17(16)11-13(2)10-15(9-12)25-22/h9,11,15,17-18,22H,5-8,10H2,1-4H3/b12-9-,13-11+/t15-,17-,18+,20+/m0/s1.
What are the key properties of (4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one?
(4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one has a molecular weight of 348.44 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one is sourced from PubChem (CID 163112868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).