[(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate

C24H30O9 — CID 163046000

IUPAC[(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1C[C@]2(OC(C)=O)O[C@]1(C)CCC1=C(COC(C)=O)C(=O)O[C@@H]1/C=C/2C
InChIInChI=1S/C24H30O9/c1-7-13(2)21(27)31-20-11-24(32-16(5)26)14(3)10-19-17(8-9-23(20,6)33-24)18(22(28)30-19)12-29-15(4)25/h7,10,19-20H,8-9,11-12H2,1-6H3/b13-7+,14-10+/t19-,20-,23-,24+/m1/s1
InChIKeyYJALUVZAAUZICK-ZEWDAKCDSA-N
MW462.50 g/mol
LogP2.83
Rot. Bonds5

About [(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate

[(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate (PubChem CID 163046000) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is [(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate
PubChem CID163046000
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name[(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1C[C@]2(OC(C)=O)O[C@]1(C)CCC1=C(COC(C)=O)C(=O)O[C@@H]1/C=C/2C
InChIInChI=1S/C24H30O9/c1-7-13(2)21(27)31-20-11-24(32-16(5)26)14(3)10-19-17(8-9-23(20,6)33-24)18(22(28)30-19)12-29-15(4)25/h7,10,19-20H,8-9,11-12H2,1-6H3/b13-7+,14-10+/t19-,20-,23-,24+/m1/s1
InChIKeyYJALUVZAAUZICK-ZEWDAKCDSA-N
XLogP2.83
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

Vernolide B
CID 70692803
NCGC00380561-01_C20H26O8_2-Propenoic acid, 2-methyl-, (4S,6R,11E)-2,4,5,6,7,8,9,10-octahydro-6,7-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-7,10-epoxycyclodeca[b]furan-4-yl ester
CID 45782921
Glaucolide K
CID 11719358
[(1R,2E,8S,10R,11S)-11-methoxy-1,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl (E)-2-methylbut-2-enoate
CID 86581493
Spicatolide E
CID 44445360
Piptocarphin F
CID 121225703
8alpha-(2-Methylacryloyloxy)-1-O-methylhirsutinolide 13-O-acetate
CID 70688595
[(1R,2E,8S,10S,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] acetate
CID 44445365
[(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate
CID 155550815
[(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
CID 11538453
Piptocarphin A
CID 13970334
[(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate
CID 23983739

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate (CID 163046000) is [(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1C[C@]2(OC(C)=O)O[C@]1(C)CCC1=C(COC(C)=O)C(=O)O[C@@H]1/C=C/2C.
What is the InChIKey of [(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate?
The InChIKey is YJALUVZAAUZICK-ZEWDAKCDSA-N. The full InChI is InChI=1S/C24H30O9/c1-7-13(2)21(27)31-20-11-24(32-16(5)26)14(3)10-19-17(8-9-23(20,6)33-24)18(22(28)30-19)12-29-15(4)25/h7,10,19-20H,8-9,11-12H2,1-6H3/b13-7+,14-10+/t19-,20-,23-,24+/m1/s1.
What are the key properties of [(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate?
[(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate has a molecular weight of 462.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163046000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).