(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

C22H28O5 — CID 162870932

IUPAC(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
SMILESC=CC[C@@]12C=C(OC)[C@](C)(O)[C@H](C1=O)[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIInChI=1S/C22H28O5/c1-7-10-22-12-17(27-6)21(3,24)19(20(22)23)18(13(22)2)14-8-9-15(25-4)16(11-14)26-5/h7-9,11-13,18-19,24H,1,10H2,2-6H3/t13-,18-,19+,21+,22+/m1/s1
InChIKeyJBYGAWPYVWTNRG-NKIFEGCRSA-N
MW372.46 g/mol
LogP3.48
Rot. Bonds6

About (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

(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 (PubChem CID 162870932) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162870932
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(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
SMILESC=CC[C@@]12C=C(OC)[C@](C)(O)[C@H](C1=O)[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIInChI=1S/C22H28O5/c1-7-10-22-12-17(27-6)21(3,24)19(20(22)23)18(13(22)2)14-8-9-15(25-4)16(11-14)26-5/h7-9,11-13,18-19,24H,1,10H2,2-6H3/t13-,18-,19+,21+,22+/m1/s1
InChIKeyJBYGAWPYVWTNRG-NKIFEGCRSA-N
XLogP3.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione
CID 101448114
(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
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
4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 166441849
4-[(1R,2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 16756782
(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
[(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate
CID 10691541

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@@]12C=C(OC)[C@](C)(O)[C@H](C1=O)[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C.
What is the InChIKey of (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?
The InChIKey is JBYGAWPYVWTNRG-NKIFEGCRSA-N. The full InChI is InChI=1S/C22H28O5/c1-7-10-22-12-17(27-6)21(3,24)19(20(22)23)18(13(22)2)14-8-9-15(25-4)16(11-14)26-5/h7-9,11-13,18-19,24H,1,10H2,2-6H3/t13-,18-,19+,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162870932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).