[3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate

C25H32O8 — CID 162946769

IUPAC[3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate
SMILESC=CCC12C=C(OC)C(=O)C(OC)(C(c3cc(OC)c(OC)c(OC)c3)C1C)C2OC(C)=O
InChIInChI=1S/C25H32O8/c1-9-10-24-13-19(30-6)22(27)25(32-8,23(24)33-15(3)26)20(14(24)2)16-11-17(28-4)21(31-7)18(12-16)29-5/h9,11-14,20,23H,1,10H2,2-8H3
InChIKeyFZDLEQGNLDOAAT-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.44
Rot. Bonds9

About [3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate

[3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate (PubChem CID 162946769) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is [3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate.

Molecular Properties

Compound Name[3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate
PubChem CID162946769
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name[3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate
SMILESC=CCC12C=C(OC)C(=O)C(OC)(C(c3cc(OC)c(OC)c(OC)c3)C1C)C2OC(C)=O
InChIInChI=1S/C25H32O8/c1-9-10-24-13-19(30-6)22(27)25(32-8,23(24)33-15(3)26)20(14(24)2)16-11-17(28-4)21(31-7)18(12-16)29-5/h9,11-14,20,23H,1,10H2,2-8H3
InChIKeyFZDLEQGNLDOAAT-UHFFFAOYSA-N
XLogP3.44
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-en-2-one
CID 162950013
[(1S,5R,6S,7R,8S)-3-hydroxy-5-methoxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
CID 162926798
(1R,5S,6R,7S,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 163068140
[(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
CID 162965665
(1R,5S,6R,7S,8R)-3,8-dihydroxy-1-methoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 101282029
(1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
CID 131675465
(1R,5R,6R,7S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
CID 124893979
(1S,5R,6R,7R,8R)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 162910640
7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 73095608
(1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 23281533
(1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
CID 126695398
(1S,2S,5S,6S,7R,8S)-1,5-dimethoxy-6-methyl-3-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-diol
CID 45487137

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate?
The IUPAC name of [3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate (CID 162946769) is [3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate.
What is the SMILES notation for [3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate?
The canonical SMILES for [3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate is C=CCC12C=C(OC)C(=O)C(OC)(C(c3cc(OC)c(OC)c(OC)c3)C1C)C2OC(C)=O.
What is the InChIKey of [3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate?
The InChIKey is FZDLEQGNLDOAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O8/c1-9-10-24-13-19(30-6)22(27)25(32-8,23(24)33-15(3)26)20(14(24)2)16-11-17(28-4)21(31-7)18(12-16)29-5/h9,11-14,20,23H,1,10H2,2-8H3.
What are the key properties of [3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate?
[3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate has a molecular weight of 460.52 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate is sourced from PubChem (CID 162946769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).