(1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione

C19H22O5 — CID 10806312

IUPAC(1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
SMILESCOC1=C(C)C(=O)[C@@H]2[C@H](C1=O)[C@H](C)[C@H]2c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H22O5/c1-9-14(11-6-7-12(22-3)13(8-11)23-4)16-15(9)18(21)19(24-5)10(2)17(16)20/h6-9,14-16H,1-5H3/t9-,14+,15-,16+/m1/s1
InChIKeyWGTRRFBDTIDTNO-JIWMEVSISA-N
MW330.38 g/mol
LogP2.74
Rot. Bonds4

About (1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione

(1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione (PubChem CID 10806312) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione.

Molecular Properties

Compound Name(1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
PubChem CID10806312
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
SMILESCOC1=C(C)C(=O)[C@@H]2[C@H](C1=O)[C@H](C)[C@H]2c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H22O5/c1-9-14(11-6-7-12(22-3)13(8-11)23-4)16-15(9)18(21)19(24-5)10(2)17(16)20/h6-9,14-16H,1-5H3/t9-,14+,15-,16+/m1/s1
InChIKeyWGTRRFBDTIDTNO-JIWMEVSISA-N
XLogP2.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607
(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione
CID 101448114
methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate
CID 10637526
(2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane
CID 70401013
N-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide
CID 134936266
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
(2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane
CID 53392727
(3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
CID 162900839
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione?
The IUPAC name of (1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione (CID 10806312) is (1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione.
What is the SMILES notation for (1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione?
The canonical SMILES for (1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione is COC1=C(C)C(=O)[C@@H]2[C@H](C1=O)[C@H](C)[C@H]2c1ccc(OC)c(OC)c1.
What is the InChIKey of (1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione?
The InChIKey is WGTRRFBDTIDTNO-JIWMEVSISA-N. The full InChI is InChI=1S/C19H22O5/c1-9-14(11-6-7-12(22-3)13(8-11)23-4)16-15(9)18(21)19(24-5)10(2)17(16)20/h6-9,14-16H,1-5H3/t9-,14+,15-,16+/m1/s1.
What are the key properties of (1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione?
(1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione has a molecular weight of 330.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione is sourced from PubChem (CID 10806312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).