[8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate

C25H28O11 — CID 162897789

IUPAC[8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC1CC2(C)OC(=O)C(C(C)=O)=C2CCC2(C)OC2C2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C25H28O11/c1-11(9-26)21(29)33-16-8-25(5)15(17(12(2)27)23(31)36-25)6-7-24(4)20(35-24)19-18(16)14(22(30)34-19)10-32-13(3)28/h16,19-20,26H,1,6-10H2,2-5H3
InChIKeyNKMOZRNDIOCVKC-UHFFFAOYSA-N
MW504.49 g/mol
LogP0.77
Rot. Bonds6

About [8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate

[8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 162897789) has the molecular formula C25H28O11 and a molecular weight of 504.49 g/mol. Its IUPAC name is [8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID162897789
Molecular FormulaC25H28O11
Molecular Weight504.49 g/mol
Exact Mass504.16
IUPAC Name[8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC1CC2(C)OC(=O)C(C(C)=O)=C2CCC2(C)OC2C2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C25H28O11/c1-11(9-26)21(29)33-16-8-25(5)15(17(12(2)27)23(31)36-25)6-7-24(4)20(35-24)19-18(16)14(22(30)34-19)10-32-13(3)28/h16,19-20,26H,1,6-10H2,2-5H3
InChIKeyNKMOZRNDIOCVKC-UHFFFAOYSA-N
XLogP0.77
TPSA155.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate with MolForge

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Related Compounds

[(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate
CID 163030970
[(1R,2R,4S,7S,9R,11R)-13-(acetyloxymethyl)-4,9-dimethyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadec-12-en-11-yl] 2-methylprop-2-enoate
CID 162942649
[(1S,2R,4R,7S,9S)-13-(acetyloxymethyl)-9-(hydroxymethyl)-4-methyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadeca-5,12-dien-11-yl] 2-methylprop-2-enoate
CID 177433316
[12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate
CID 163031533
[(1S,2E,8S,10R,11R)-6-(acetyloxymethyl)-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162903676
[(1S,2R,4R,5Z,7S,9S)-9,13-bis(acetyloxymethyl)-4-methyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadeca-5,12-dien-11-yl] 2-methylpropanoate
CID 45359856
[(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162924080
[10-hydroxy-11-methoxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162989038
[(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 101288309
[(1R,2E,4R,11S,12S)-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 163045998
[(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate
CID 162862572
[(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate
CID 155931362

Frequently Asked Questions

What is the IUPAC name of [8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate (CID 162897789) is [8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OC1CC2(C)OC(=O)C(C(C)=O)=C2CCC2(C)OC2C2OC(=O)C(COC(C)=O)=C12.
What is the InChIKey of [8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is NKMOZRNDIOCVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O11/c1-11(9-26)21(29)33-16-8-25(5)15(17(12(2)27)23(31)36-25)6-7-24(4)20(35-24)19-18(16)14(22(30)34-19)10-32-13(3)28/h16,19-20,26H,1,6-10H2,2-5H3.
What are the key properties of [8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate?
[8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 504.49 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 162897789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).