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

C24H30O7 — CID 162950282

IUPAC[(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate
SMILESC=CC[C@]12C=C(OC)[C@H](OC(C)=O)[C@](OC)(C1=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIInChI=1S/C24H30O7/c1-8-11-23-13-19(29-6)21(31-15(3)25)24(30-7,22(23)26)20(14(23)2)16-9-10-17(27-4)18(12-16)28-5/h8-10,12-14,20-21H,1,11H2,2-7H3/t14-,20+,21+,23-,24+/m1/s1
InChIKeyJMMCCVQDQGAKJN-NXYUSSGRSA-N
MW430.50 g/mol
LogP3.43
Rot. Bonds8

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

[(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate (PubChem CID 162950282) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is [(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate
PubChem CID162950282
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name[(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate
SMILESC=CC[C@]12C=C(OC)[C@H](OC(C)=O)[C@](OC)(C1=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIInChI=1S/C24H30O7/c1-8-11-23-13-19(29-6)21(31-15(3)25)24(30-7,22(23)26)20(14(23)2)16-9-10-17(27-4)18(12-16)28-5/h8-10,12-14,20-21H,1,11H2,2-7H3/t14-,20+,21+,23-,24+/m1/s1
InChIKeyJMMCCVQDQGAKJN-NXYUSSGRSA-N
XLogP3.43
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate?
The IUPAC name of [(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate (CID 162950282) is [(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate.
What is the SMILES notation for [(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate?
The canonical SMILES for [(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate is C=CC[C@]12C=C(OC)[C@H](OC(C)=O)[C@](OC)(C1=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]2C.
What is the InChIKey of [(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate?
The InChIKey is JMMCCVQDQGAKJN-NXYUSSGRSA-N. The full InChI is InChI=1S/C24H30O7/c1-8-11-23-13-19(29-6)21(31-15(3)25)24(30-7,22(23)26)20(14(23)2)16-9-10-17(27-4)18(12-16)28-5/h8-10,12-14,20-21H,1,11H2,2-7H3/t14-,20+,21+,23-,24+/m1/s1.
What are the key properties of [(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate?
[(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate has a molecular weight of 430.50 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate is sourced from PubChem (CID 162950282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).