[(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

C26H26O7 — CID 129289510

IUPAC[(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESC=C1C(=O)OC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)/C=C/c4ccc(OCC)cc4)[C@H]12)OC3=O
InChIInChI=1S/C26H26O7/c1-4-30-19-8-5-17(6-9-19)7-10-23(27)32-21-12-15(2)11-20-13-18(26(29)31-20)14-22-24(21)16(3)25(28)33-22/h5-10,12-13,20-22,24H,3-4,11,14H2,1-2H3/b10-7+,15-12+/t20-,21-,22?,24+/m1/s1
InChIKeyFRPSDMYJMMRUAB-MCZLKDLHSA-N
MW450.49 g/mol
LogP3.70
Rot. Bonds5

About [(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

[(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 129289510) has the molecular formula C26H26O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is [(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID129289510
Molecular FormulaC26H26O7
Molecular Weight450.49 g/mol
Exact Mass450.17
IUPAC Name[(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESC=C1C(=O)OC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)/C=C/c4ccc(OCC)cc4)[C@H]12)OC3=O
InChIInChI=1S/C26H26O7/c1-4-30-19-8-5-17(6-9-19)7-10-23(27)32-21-12-15(2)11-20-13-18(26(29)31-20)14-22-24(21)16(3)25(28)33-22/h5-10,12-13,20-22,24H,3-4,11,14H2,1-2H3/b10-7+,15-12+/t20-,21-,22?,24+/m1/s1
InChIKeyFRPSDMYJMMRUAB-MCZLKDLHSA-N
XLogP3.70
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-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

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (CID 129289510) is [(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is C=C1C(=O)OC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)/C=C/c4ccc(OCC)cc4)[C@H]12)OC3=O.
What is the InChIKey of [(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is FRPSDMYJMMRUAB-MCZLKDLHSA-N. The full InChI is InChI=1S/C26H26O7/c1-4-30-19-8-5-17(6-9-19)7-10-23(27)32-21-12-15(2)11-20-13-18(26(29)31-20)14-22-24(21)16(3)25(28)33-22/h5-10,12-13,20-22,24H,3-4,11,14H2,1-2H3/b10-7+,15-12+/t20-,21-,22?,24+/m1/s1.
What are the key properties of [(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
[(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 450.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 129289510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).