[(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

C22H30O7 — CID 162990331

IUPAC[(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
SMILESC=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C/[C@@](C)(OO)CC/C=C(\C)[C@@H]2OC(C)=O
InChIInChI=1S/C22H30O7/c1-13-8-6-9-21(4,29-25)10-7-11-22(5)17(28-22)12-16-14(2)20(24)27-19(16)18(13)26-15(3)23/h7-8,10,16-19,25H,2,6,9,11-12H2,1,3-5H3/b10-7+,13-8+/t16-,17+,18+,19-,21+,22+/m1/s1
InChIKeyRCYULYLGINZBIT-YWAGRQFYSA-N
MW406.48 g/mol
LogP3.50
Rot. Bonds2

About [(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

[(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 (PubChem CID 162990331) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162990331
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name[(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
SMILESC=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C/[C@@](C)(OO)CC/C=C(\C)[C@@H]2OC(C)=O
InChIInChI=1S/C22H30O7/c1-13-8-6-9-21(4,29-25)10-7-11-22(5)17(28-22)12-16-14(2)20(24)27-19(16)18(13)26-15(3)23/h7-8,10,16-19,25H,2,6,9,11-12H2,1,3-5H3/b10-7+,13-8+/t16-,17+,18+,19-,21+,22+/m1/s1
InChIKeyRCYULYLGINZBIT-YWAGRQFYSA-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,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 with MolForge

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Related Compounds

[(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,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
[(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
[(1R,3S,5S,7Z,9R,12R,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate
CID 162933620
[(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
(1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one
CID 162965524
[(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
(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,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
[(1R,2S,4S,7E,9R,10R,11R)-10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-methylbut-2-enoate
CID 162871281

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C/[C@@](C)(OO)CC/C=C(\C)[C@@H]2OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is RCYULYLGINZBIT-YWAGRQFYSA-N. The full InChI is InChI=1S/C22H30O7/c1-13-8-6-9-21(4,29-25)10-7-11-22(5)17(28-22)12-16-14(2)20(24)27-19(16)18(13)26-15(3)23/h7-8,10,16-19,25H,2,6,9,11-12H2,1,3-5H3/b10-7+,13-8+/t16-,17+,18+,19-,21+,22+/m1/s1.
What are the key properties of [(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?
[(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 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,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 is sourced from PubChem (CID 162990331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).