(4R,6R,9E,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 163112867

IUPAC(4R,6R,9E,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-HWHNVJCXSA-N
MW348.44 g/mol
LogP4.10
Rot. Bonds1

About (4R,6R,9E,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,9E,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 163112867) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (4R,6R,9E,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,9E,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 CID163112867
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(4R,6R,9E,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-HWHNVJCXSA-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,9E,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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1S,2E,6R,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 23425416
(1R,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 124928607
(4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate
CID 163113196
(1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
CID 162895650
(1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one
CID 73293938
[(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate
CID 162817607
(9Z)-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 101282035
(6E,10S,11S,14E,15aS)-11-butoxy-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56669684
1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-ene-4,6-diol
CID 162946940
[(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate
CID 162847738
[(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate
CID 162877670

Frequently Asked Questions

What is the IUPAC name of (4R,6R,9E,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,9E,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 163112867) is (4R,6R,9E,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,9E,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,9E,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,9E,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-HWHNVJCXSA-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,9E,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,9E,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,9E,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 163112867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).