[(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

C22H32O7 — CID 162933620

IUPAC[(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
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C\[C@](C)(OO)CC[C@H]2OC(C)=O
InChIInChI=1S/C22H32O7/c1-14-16-7-12-22(5,28-19(14)24)17(26-15(2)23)8-11-20(3,29-25)9-6-10-21(4)18(13-16)27-21/h6,9,16-18,25H,1,7-8,10-13H2,2-5H3/b9-6-/t16-,17-,18+,20+,21+,22-/m1/s1
InChIKeyFAHUDUVWJUBJRS-OMYQJDTISA-N
MW408.49 g/mol
LogP3.72
Rot. Bonds2

About [(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

[(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 (PubChem CID 162933620) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162933620
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name[(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
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C\[C@](C)(OO)CC[C@H]2OC(C)=O
InChIInChI=1S/C22H32O7/c1-14-16-7-12-22(5,28-19(14)24)17(26-15(2)23)8-11-20(3,29-25)9-6-10-21(4)18(13-16)27-21/h6,9,16-18,25H,1,7-8,10-13H2,2-5H3/b9-6-/t16-,17-,18+,20+,21+,22-/m1/s1
InChIKeyFAHUDUVWJUBJRS-OMYQJDTISA-N
XLogP3.72
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.72
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,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 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

[(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate
CID 171119680
[(1R,3S,4R,7R,8R,11R,12R)-3-acetyloxy-8-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate
CID 163057115
(1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one
CID 162994887
(1R,3R,5S,7Z,9R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione
CID 177490666
[(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
(3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate
CID 162914436
(3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate
CID 74393134
(1R,3S,4R,7R,8R,11R,12R)-3,8,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecan-14-one
CID 162942692
[(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,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
(1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 163113888
[(1S,2S,4R,7R,9S,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] acetate
CID 91895397

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C\[C@](C)(OO)CC[C@H]2OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is FAHUDUVWJUBJRS-OMYQJDTISA-N. The full InChI is InChI=1S/C22H32O7/c1-14-16-7-12-22(5,28-19(14)24)17(26-15(2)23)8-11-20(3,29-25)9-6-10-21(4)18(13-16)27-21/h6,9,16-18,25H,1,7-8,10-13H2,2-5H3/b9-6-/t16-,17-,18+,20+,21+,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 408.49 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162933620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).