(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione

C18H18O6 — CID 5314607

IUPAC(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
SMILESCOC1=C(OC)C(=O)C2C(C1=O)[C@H](C)[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18O6/c1-8-12(9-4-5-10-11(6-9)24-7-23-10)14-13(8)15(19)17(21-2)18(22-3)16(14)20/h4-6,8,12-14H,7H2,1-3H3/t8-,12+,13?,14?/m1/s1
InChIKeyMICZAQYVNCJVFX-CMMMUHQLSA-N
MW330.34 g/mol
LogP2.04
Rot. Bonds3

About (7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione

(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione (PubChem CID 5314607) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione.

Molecular Properties

Compound Name(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
PubChem CID5314607
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
SMILESCOC1=C(OC)C(=O)C2C(C1=O)[C@H](C)[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18O6/c1-8-12(9-4-5-10-11(6-9)24-7-23-10)14-13(8)15(19)17(21-2)18(22-3)16(14)20/h4-6,8,12-14H,7H2,1-3H3/t8-,12+,13?,14?/m1/s1
InChIKeyMICZAQYVNCJVFX-CMMMUHQLSA-N
XLogP2.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
CID 102066418
(1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 10806312
4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102260959
4-[(2S,3S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 122389430
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
(6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one
CID 10903863
5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole
CID 13179341
(1R,6R,7R,8R,9S)-8-(1,3-benzodioxol-5-yl)-9-hydroxy-1,4-dimethoxy-7-methyl-5-prop-2-enyl-2-oxabicyclo[4.2.1]non-4-en-3-one
CID 162998508
(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,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one
CID 163092297
5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol
CID 118711164

Frequently Asked Questions

What is the IUPAC name of (7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione?
The IUPAC name of (7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione (CID 5314607) is (7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione.
What is the SMILES notation for (7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione?
The canonical SMILES for (7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione is COC1=C(OC)C(=O)C2C(C1=O)[C@H](C)[C@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione?
The InChIKey is MICZAQYVNCJVFX-CMMMUHQLSA-N. The full InChI is InChI=1S/C18H18O6/c1-8-12(9-4-5-10-11(6-9)24-7-23-10)14-13(8)15(19)17(21-2)18(22-3)16(14)20/h4-6,8,12-14H,7H2,1-3H3/t8-,12+,13?,14?/m1/s1.
What are the key properties of (7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione?
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione has a molecular weight of 330.34 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione is sourced from PubChem (CID 5314607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).