(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

C22H28O7 — CID 162926119

IUPAC(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
SMILESC=CC[C@@]12C[C@@H](OC)[C@@H](O)[C@@](OC)(C1=O)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C
InChIInChI=1S/C22H28O7/c1-6-7-21-10-16(26-4)19(23)22(27-5,20(21)24)17(12(21)2)13-8-14(25-3)18-15(9-13)28-11-29-18/h6,8-9,12,16-17,19,23H,1,7,10-11H2,2-5H3/t12-,16+,17+,19+,21-,22+/m0/s1
InChIKeyOSNJRHOBDDTKCX-FERZPMALSA-N
MW404.46 g/mol
LogP2.45
Rot. Bonds6

About (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

(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 (PubChem CID 162926119) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162926119
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name(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
SMILESC=CC[C@@]12C[C@@H](OC)[C@@H](O)[C@@](OC)(C1=O)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C
InChIInChI=1S/C22H28O7/c1-6-7-21-10-16(26-4)19(23)22(27-5,20(21)24)17(12(21)2)13-8-14(25-3)18-15(9-13)28-11-29-18/h6,8-9,12,16-17,19,23H,1,7,10-11H2,2-5H3/t12-,16+,17+,19+,21-,22+/m0/s1
InChIKeyOSNJRHOBDDTKCX-FERZPMALSA-N
XLogP2.45
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(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,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
(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
(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
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
(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
7-(1,3-benzodioxol-5-yl)-8-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octan-2-one
CID 163047324
(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,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one
CID 162820338
2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 600366
(1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
CID 132561205

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@@]12C[C@@H](OC)[C@@H](O)[C@@](OC)(C1=O)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C.
What is the InChIKey of (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?
The InChIKey is OSNJRHOBDDTKCX-FERZPMALSA-N. The full InChI is InChI=1S/C22H28O7/c1-6-7-21-10-16(26-4)19(23)22(27-5,20(21)24)17(12(21)2)13-8-14(25-3)18-15(9-13)28-11-29-18/h6,8-9,12,16-17,19,23H,1,7,10-11H2,2-5H3/t12-,16+,17+,19+,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162926119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).