(6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole

C20H20O4 — CID 157276109

IUPAC(6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
SMILESC[C@@H]1C[C@H](C)c2ccc3c(c2[C@H]1c1ccc2c(c1)OCO2)OCO3
InChIInChI=1S/C20H20O4/c1-11-7-12(2)18(13-3-5-15-17(8-13)23-9-21-15)19-14(11)4-6-16-20(19)24-10-22-16/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1
InChIKeyAZCUKURZKHRDTN-VNBZBWLYSA-N
MW324.38 g/mol
LogP4.42
Rot. Bonds1

About (6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole

(6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole (PubChem CID 157276109) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole.

Molecular Properties

Compound Name(6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
PubChem CID157276109
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
SMILESC[C@@H]1C[C@H](C)c2ccc3c(c2[C@H]1c1ccc2c(c1)OCO2)OCO3
InChIInChI=1S/C20H20O4/c1-11-7-12(2)18(13-3-5-15-17(8-13)23-9-21-15)19-14(11)4-6-16-20(19)24-10-22-16/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1
InChIKeyAZCUKURZKHRDTN-VNBZBWLYSA-N
XLogP4.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
CID 163103448
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
(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-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122
5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole
CID 13179341
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
CID 178199727
5-[(1R,2S,5R,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1,3-benzodioxole
CID 11873078
4-[(6R,7R,8S)-8-(1,3-benzodioxol-5-yl)-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]morpholine
CID 10620812
3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70232116
(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70129776
[(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 53474899

Frequently Asked Questions

What is the IUPAC name of (6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole?
The IUPAC name of (6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole (CID 157276109) is (6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole.
What is the SMILES notation for (6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole?
The canonical SMILES for (6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole is C[C@@H]1C[C@H](C)c2ccc3c(c2[C@H]1c1ccc2c(c1)OCO2)OCO3.
What is the InChIKey of (6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole?
The InChIKey is AZCUKURZKHRDTN-VNBZBWLYSA-N. The full InChI is InChI=1S/C20H20O4/c1-11-7-12(2)18(13-3-5-15-17(8-13)23-9-21-15)19-14(11)4-6-16-20(19)24-10-22-16/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1.
What are the key properties of (6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole?
(6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole has a molecular weight of 324.38 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole is sourced from PubChem (CID 157276109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).