[(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate

C22H30O7 — CID 162898610

IUPAC[(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate
SMILESC=C1CCC=C(C)[C@H](OC(C)=O)[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2O[C@@]2(C)CC[C@@H]1OO
InChIInChI=1S/C22H30O7/c1-12-7-6-8-13(2)19(26-15(4)23)20-16(14(3)21(24)27-20)11-18-22(5,28-18)10-9-17(12)29-25/h8,16-20,25H,1,3,6-7,9-11H2,2,4-5H3/t16-,17+,18+,19+,20-,22+/m1/s1
InChIKeyGFWUCUVAEYBQOX-SFWVMEGXSA-N
MW406.48 g/mol
LogP3.50
Rot. Bonds2

About [(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate

[(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate (PubChem CID 162898610) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is [(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate
PubChem CID162898610
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name[(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate
SMILESC=C1CCC=C(C)[C@H](OC(C)=O)[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2O[C@@]2(C)CC[C@@H]1OO
InChIInChI=1S/C22H30O7/c1-12-7-6-8-13(2)19(26-15(4)23)20-16(14(3)21(24)27-20)11-18-22(5,28-18)10-9-17(12)29-25/h8,16-20,25H,1,3,6-7,9-11H2,2,4-5H3/t16-,17+,18+,19+,20-,22+/m1/s1
InChIKeyGFWUCUVAEYBQOX-SFWVMEGXSA-N
XLogP3.50
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 [(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate 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

[(1S,3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10714459
[(3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10362060
(5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl) acetate
CID 162885814
[(1R,3S,5S,7E,9S,12E,14S,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-14-yl] acetate
CID 162990331
[(1R,3S,5S,7E,9S,12E,14S,15R)-9-hydroxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-14-yl] acetate
CID 162944359
(1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one
CID 163112101
(1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol
CID 162945606
[(1S,4R,6R,8S,9Z,11R)-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate
CID 162866227
[(1S,3S,5R,8E,11E,13R,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,11-dien-14-yl] acetate
CID 163112951
[(1S,2R,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] acetate
CID 163010377
(1S,3S,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
CID 23327293
[(1R,2S,5E,11S,12R,16R)-2-hydroxy-6,10-dimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[9.6.1.012,16]octadeca-5,9-dien-2-yl]methyl acetate
CID 163188989

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate?
The IUPAC name of [(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate (CID 162898610) is [(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate.
What is the SMILES notation for [(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate?
The canonical SMILES for [(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate is C=C1CCC=C(C)[C@H](OC(C)=O)[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2O[C@@]2(C)CC[C@@H]1OO.
What is the InChIKey of [(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate?
The InChIKey is GFWUCUVAEYBQOX-SFWVMEGXSA-N. The full InChI is InChI=1S/C22H30O7/c1-12-7-6-8-13(2)19(26-15(4)23)20-16(14(3)21(24)27-20)11-18-22(5,28-18)10-9-17(12)29-25/h8,16-20,25H,1,3,6-7,9-11H2,2,4-5H3/t16-,17+,18+,19+,20-,22+/m1/s1.
What are the key properties of [(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate?
[(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate has a molecular weight of 406.48 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate is sourced from PubChem (CID 162898610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).