[(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-(3-ethoxyphenyl)prop-2-enoate

C27H28O6 — CID 129289559

IUPAC[(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-(3-ethoxyphenyl)prop-2-enoate
SMILESC=C1OC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)/C=C/c4cccc(OCC)c4)[C@@H]2C1=C)OC3=O
InChIInChI=1S/C27H28O6/c1-5-30-21-8-6-7-19(13-21)9-10-25(28)33-23-12-16(2)11-22-14-20(27(29)32-22)15-24-26(23)17(3)18(4)31-24/h6-10,12-14,22-24,26H,3-5,11,15H2,1-2H3/b10-9+,16-12+/t22-,23-,24?,26+/m1/s1
InChIKeyKMYQUENGKMIMIP-DOEYSFDOSA-N
MW448.52 g/mol
LogP4.69
Rot. Bonds5

About [(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-(3-ethoxyphenyl)prop-2-enoate

[(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-(3-ethoxyphenyl)prop-2-enoate (PubChem CID 129289559) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is [(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-(3-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(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-(3-ethoxyphenyl)prop-2-enoate
PubChem CID129289559
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name[(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-(3-ethoxyphenyl)prop-2-enoate
SMILESC=C1OC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)/C=C/c4cccc(OCC)c4)[C@@H]2C1=C)OC3=O
InChIInChI=1S/C27H28O6/c1-5-30-21-8-6-7-19(13-21)9-10-25(28)33-23-12-16(2)11-22-14-20(27(29)32-22)15-24-26(23)17(3)18(4)31-24/h6-10,12-14,22-24,26H,3-5,11,15H2,1-2H3/b10-9+,16-12+/t22-,23-,24?,26+/m1/s1
InChIKeyKMYQUENGKMIMIP-DOEYSFDOSA-N
XLogP4.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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-(3-ethoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(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-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
[(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-(furan-2-yl)prop-2-enoate
CID 129289538
[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate
CID 172676878
[(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] cyclopropanecarboxylate
CID 129294583
[(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] 3-methylpentanoate
CID 129294616
[(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
[(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] 4-bromobenzoate;[(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] 4-methoxybenzoate;[(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] 4-methylbenzoate;[(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] 2-naphthalen-1-ylacetate
CID 159254700
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
(4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl) acetate
CID 163048624
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846324

Frequently Asked Questions

What is the IUPAC name of [(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-(3-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [(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-(3-ethoxyphenyl)prop-2-enoate (CID 129289559) is [(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-(3-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(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-(3-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(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-(3-ethoxyphenyl)prop-2-enoate is C=C1OC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)/C=C/c4cccc(OCC)c4)[C@@H]2C1=C)OC3=O.
What is the InChIKey of [(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-(3-ethoxyphenyl)prop-2-enoate?
The InChIKey is KMYQUENGKMIMIP-DOEYSFDOSA-N. The full InChI is InChI=1S/C27H28O6/c1-5-30-21-8-6-7-19(13-21)9-10-25(28)33-23-12-16(2)11-22-14-20(27(29)32-22)15-24-26(23)17(3)18(4)31-24/h6-10,12-14,22-24,26H,3-5,11,15H2,1-2H3/b10-9+,16-12+/t22-,23-,24?,26+/m1/s1.
What are the key properties of [(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-(3-ethoxyphenyl)prop-2-enoate?
[(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-(3-ethoxyphenyl)prop-2-enoate has a molecular weight of 448.52 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-(3-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 129289559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).