[2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate

C24H26O9 — CID 162968021

IUPAC[2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate
SMILESC=C(C)C(=O)OC1C2C(=C)C(=O)OC2C=C(CO)C2=CC(=O)C(C)(O2)C1OC(=O)C=C(C)C
InChIInChI=1S/C24H26O9/c1-11(2)7-18(27)31-21-20(32-22(28)12(3)4)19-13(5)23(29)30-16(19)8-14(10-25)15-9-17(26)24(21,6)33-15/h7-9,16,19-21,25H,3,5,10H2,1-2,4,6H3
InChIKeyZPHPZNQNTXPYRH-UHFFFAOYSA-N
MW458.46 g/mol
LogP1.62
Rot. Bonds5

About [2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate

[2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate (PubChem CID 162968021) has the molecular formula C24H26O9 and a molecular weight of 458.46 g/mol. Its IUPAC name is [2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate
PubChem CID162968021
Molecular FormulaC24H26O9
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name[2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate
SMILESC=C(C)C(=O)OC1C2C(=C)C(=O)OC2C=C(CO)C2=CC(=O)C(C)(O2)C1OC(=O)C=C(C)C
InChIInChI=1S/C24H26O9/c1-11(2)7-18(27)31-21-20(32-22(28)12(3)4)19-13(5)23(29)30-16(19)8-14(10-25)15-9-17(26)24(21,6)33-15/h7-9,16,19-21,25H,3,5,10H2,1-2,4,6H3
InChIKeyZPHPZNQNTXPYRH-UHFFFAOYSA-N
XLogP1.62
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate 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

[(2Z,4R,8S,9S,10S,11R)-10-acetyloxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylprop-2-enoate
CID 163070949
(2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione
CID 162949017
[(2Z,8R,9R,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylbut-2-enoate
CID 163185002
[(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
CID 162953460
[10-(hydroxymethyl)-1-methyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylprop-2-enoate
CID 3478762
[8-(hydroxymethyl)-12-methyl-3-methylidene-4,11-dioxo-5,15-dioxatetracyclo[7.4.2.02,6.012,14]pentadeca-7,9-dien-14-yl] 2-methylbut-2-enoate
CID 163055054
[(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-(acetyloxymethyl)but-2-enoate
CID 162960451
2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylpropoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione
CID 162989888
[(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate
CID 163106796
[(3aS,4S,5S,6S,7S,10Z,11aS)-5-acetyloxy-6-hydroxy-6,7,10-trimethyl-3-methylidene-2,9-dioxo-4,5,7,11a-tetrahydro-3aH-furo[2,3-e]oxecin-4-yl] 2-methylprop-2-enoate
CID 163079294
methyl 2-[[(1R,3S,7R,8S,9Z)-10-(hydroxymethyl)-1-methyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl]oxy]prop-2-enoate
CID 162848300
[(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate
CID 162789880

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate?
The IUPAC name of [2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate (CID 162968021) is [2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate?
The canonical SMILES for [2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate is C=C(C)C(=O)OC1C2C(=C)C(=O)OC2C=C(CO)C2=CC(=O)C(C)(O2)C1OC(=O)C=C(C)C.
What is the InChIKey of [2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate?
The InChIKey is ZPHPZNQNTXPYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O9/c1-11(2)7-18(27)31-21-20(32-22(28)12(3)4)19-13(5)23(29)30-16(19)8-14(10-25)15-9-17(26)24(21,6)33-15/h7-9,16,19-21,25H,3,5,10H2,1-2,4,6H3.
What are the key properties of [2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate?
[2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate has a molecular weight of 458.46 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 162968021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).