(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

C21H26O5 — CID 162910640

IUPAC(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
SMILESC=CC[C@]12C=C(OC)C(=O)[C@@H]([C@H](c3ccc(OC)c(OC)c3)[C@H]1C)[C@H]2O
InChIInChI=1S/C21H26O5/c1-6-9-21-11-16(26-5)19(22)18(20(21)23)17(12(21)2)13-7-8-14(24-3)15(10-13)25-4/h6-8,10-12,17-18,20,23H,1,9H2,2-5H3/t12-,17+,18-,20-,21+/m1/s1
InChIKeyWHHWCIFCUMPODM-OFUJBLJQSA-N
MW358.43 g/mol
LogP3.09
Rot. Bonds6

About (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

(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 (PubChem CID 162910640) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162910640
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(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
SMILESC=CC[C@]12C=C(OC)C(=O)[C@@H]([C@H](c3ccc(OC)c(OC)c3)[C@H]1C)[C@H]2O
InChIInChI=1S/C21H26O5/c1-6-9-21-11-16(26-5)19(22)18(20(21)23)17(12(21)2)13-7-8-14(24-3)15(10-13)25-4/h6-8,10-12,17-18,20,23H,1,9H2,2-5H3/t12-,17+,18-,20-,21+/m1/s1
InChIKeyWHHWCIFCUMPODM-OFUJBLJQSA-N
XLogP3.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S,5R,6R,7R,8S)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 162860299
7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 14132415
(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
(1R,4R,5R,6S,7R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethyl-1-prop-2-enylbicyclo[3.2.1]oct-2-en-8-one
CID 162870932
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
(2S,3R,3aR)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
CID 162895286
[(1R,5S,6R,7R,8S)-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
CID 3083437
[(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
(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
8-(3,4-dimethoxyphenyl)-5-methoxy-9-methyl-3-prop-2-enyl-6-oxabicyclo[3.2.2]non-3-ene-2,7-dione
CID 85225271
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@]12C=C(OC)C(=O)[C@@H]([C@H](c3ccc(OC)c(OC)c3)[C@H]1C)[C@H]2O.
What is the InChIKey of (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?
The InChIKey is WHHWCIFCUMPODM-OFUJBLJQSA-N. The full InChI is InChI=1S/C21H26O5/c1-6-9-21-11-16(26-5)19(22)18(20(21)23)17(12(21)2)13-7-8-14(24-3)15(10-13)25-4/h6-8,10-12,17-18,20,23H,1,9H2,2-5H3/t12-,17+,18-,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 358.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162910640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).