(1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione

C22H24O7 — CID 162853505

IUPAC(1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
SMILESC=CCC1=C[C@]2(OC)C(=O)[C@](OC)(C1=O)[C@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C
InChIInChI=1S/C22H24O7/c1-6-7-13-10-21(26-4)12(2)17(22(27-5,19(13)23)20(21)24)14-8-15(25-3)18-16(9-14)28-11-29-18/h6,8-10,12,17H,1,7,11H2,2-5H3/t12-,17+,21-,22-/m1/s1
InChIKeyJRFQBNCUNXLLQL-LBFGJDGASA-N
MW400.43 g/mol
LogP2.58
Rot. Bonds6

About (1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione

(1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione (PubChem CID 162853505) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is (1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione.

Molecular Properties

Compound Name(1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
PubChem CID162853505
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name(1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
SMILESC=CCC1=C[C@]2(OC)C(=O)[C@](OC)(C1=O)[C@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C
InChIInChI=1S/C22H24O7/c1-6-7-13-10-21(26-4)12(2)17(22(27-5,19(13)23)20(21)24)14-8-15(25-3)18-16(9-14)28-11-29-18/h6,8-10,12,17H,1,7,11H2,2-5H3/t12-,17+,21-,22-/m1/s1
InChIKeyJRFQBNCUNXLLQL-LBFGJDGASA-N
XLogP2.58
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione with MolForge

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Related Compounds

(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
(1R,2R,3R,5S,6S,7R)-2-hydroxy-1,3-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-5-prop-2-enylbicyclo[3.2.1]octan-8-one
CID 162926119
[(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,5R,6R,7R)-7-(1,3-benzodioxol-5-yl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
CID 10569137
(1S,5S,6R,7R,8S)-8-hydroxy-3-methoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 101282030
(1S,2S,3R,5S,6S,7R,8S)-1,3-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-5-prop-2-enylbicyclo[3.2.1]octane-2,8-diol
CID 162930034
(2R,3S,3aS,5R)-5-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 44576117
4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one
CID 162969275
(2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
CID 13336517
(1S,5R,6R,7R,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 162937219
4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
CID 101288382
(1R,5R,6R,7R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
CID 3083438

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione?
The IUPAC name of (1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione (CID 162853505) is (1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione.
What is the SMILES notation for (1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione?
The canonical SMILES for (1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione is C=CCC1=C[C@]2(OC)C(=O)[C@](OC)(C1=O)[C@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C.
What is the InChIKey of (1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione?
The InChIKey is JRFQBNCUNXLLQL-LBFGJDGASA-N. The full InChI is InChI=1S/C22H24O7/c1-6-7-13-10-21(26-4)12(2)17(22(27-5,19(13)23)20(21)24)14-8-15(25-3)18-16(9-14)28-11-29-18/h6,8-10,12,17H,1,7,11H2,2-5H3/t12-,17+,21-,22-/m1/s1.
What are the key properties of (1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione?
(1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione has a molecular weight of 400.43 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione is sourced from PubChem (CID 162853505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).