[(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate

C25H22O8 — CID 129294651

IUPAC[(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)/C=C/c4ccc5c(c4)OCO5)[C@H]12)OC3=O
InChIInChI=1S/C25H22O8/c1-13-7-17-10-16(25(28)31-17)11-21-23(14(2)24(27)33-21)20(8-13)32-22(26)6-4-15-3-5-18-19(9-15)30-12-29-18/h3-6,8-10,17,20-21,23H,2,7,11-12H2,1H3/b6-4+,13-8-/t17-,20-,21+,23+/m1/s1
InChIKeyJPZURHUUFFKSGO-QACULWAGSA-N
MW450.44 g/mol
LogP3.03
Rot. Bonds3

About [(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate

[(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 129294651) has the molecular formula C25H22O8 and a molecular weight of 450.44 g/mol. Its IUPAC name is [(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID129294651
Molecular FormulaC25H22O8
Molecular Weight450.44 g/mol
Exact Mass450.13
IUPAC Name[(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)/C=C/c4ccc5c(c4)OCO5)[C@H]12)OC3=O
InChIInChI=1S/C25H22O8/c1-13-7-17-10-16(25(28)31-17)11-21-23(14(2)24(27)33-21)20(8-13)32-22(26)6-4-15-3-5-18-19(9-15)30-12-29-18/h3-6,8-10,17,20-21,23H,2,7,11-12H2,1H3/b6-4+,13-8-/t17-,20-,21+,23+/m1/s1
InChIKeyJPZURHUUFFKSGO-QACULWAGSA-N
XLogP3.03
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(3S,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-(1,3-benzodioxol-5-yl)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

Related Compounds

[(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 129289568
[(3S,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-phenylprop-2-enoate
CID 129294565
[(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
[(3S,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] 2,2-dichloroacetate
CID 129294580
[(3S,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] cyclopentanecarboxylate
CID 129294593
[(3S,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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129294574
[(3aR,4R,5E,9Z,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162871707
[(3aR,4R,5Z,9R,11aS)-9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] acetate
CID 101168228
[(3aR,4R,5E,9S,11aS)-9-acetyloxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 44588011
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
[(3S,4R,8R,9E,12S)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylpropanoate
CID 11371399
[(1S,3S,5S,10R,11R)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] acetate
CID 91381957

Frequently Asked Questions

What is the IUPAC name of [(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 129294651) is [(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate is C=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)/C=C/c4ccc5c(c4)OCO5)[C@H]12)OC3=O.
What is the InChIKey of [(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is JPZURHUUFFKSGO-QACULWAGSA-N. The full InChI is InChI=1S/C25H22O8/c1-13-7-17-10-16(25(28)31-17)11-21-23(14(2)24(27)33-21)20(8-13)32-22(26)6-4-15-3-5-18-19(9-15)30-12-29-18/h3-6,8-10,17,20-21,23H,2,7,11-12H2,1H3/b6-4+,13-8-/t17-,20-,21+,23+/m1/s1.
What are the key properties of [(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate?
[(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 450.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,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-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 129294651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).