(7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol

C21H22O6 — CID 163185674

IUPAC(7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol
SMILESCOc1cc2c(c3c1OCO3)[C@](O)(c1ccc3c(c1)OCO3)[C@@H](C)[C@H](C)C2
InChIInChI=1S/C21H22O6/c1-11-6-13-7-17(23-3)19-20(27-10-26-19)18(13)21(22,12(11)2)14-4-5-15-16(8-14)25-9-24-15/h4-5,7-8,11-12,22H,6,9-10H2,1-3H3/t11-,12+,21-/m1/s1
InChIKeyKCYVBPCJWBVYJQ-SMDDFHAHSA-N
MW370.40 g/mol
LogP3.22
Rot. Bonds2

About (7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol

(7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol (PubChem CID 163185674) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol.

Molecular Properties

Compound Name(7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol
PubChem CID163185674
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol
SMILESCOc1cc2c(c3c1OCO3)[C@](O)(c1ccc3c(c1)OCO3)[C@@H](C)[C@H](C)C2
InChIInChI=1S/C21H22O6/c1-11-6-13-7-17(23-3)19-20(27-10-26-19)18(13)21(22,12(11)2)14-4-5-15-16(8-14)25-9-24-15/h4-5,7-8,11-12,22H,6,9-10H2,1-3H3/t11-,12+,21-/m1/s1
InChIKeyKCYVBPCJWBVYJQ-SMDDFHAHSA-N
XLogP3.22
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol 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

9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxole-6,9-diol
CID 162892739
1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110635928
(9R,10S)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
CID 16728078
(9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
CID 14992068
(5R,6R,7S)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 15559453
(9S,10R)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
CID 102424837
2-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-1,3-dihydroindene-2-carboxamide
CID 100782978
3-(1,3-benzodioxol-5-yl)oxetan-3-ol
CID 75406892
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
N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
CID 26416784
[(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate
CID 57333724

Frequently Asked Questions

What is the IUPAC name of (7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol?
The IUPAC name of (7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol (CID 163185674) is (7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol.
What is the SMILES notation for (7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol?
The canonical SMILES for (7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol is COc1cc2c(c3c1OCO3)[C@](O)(c1ccc3c(c1)OCO3)[C@@H](C)[C@H](C)C2.
What is the InChIKey of (7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol?
The InChIKey is KCYVBPCJWBVYJQ-SMDDFHAHSA-N. The full InChI is InChI=1S/C21H22O6/c1-11-6-13-7-17(23-3)19-20(27-10-26-19)18(13)21(22,12(11)2)14-4-5-15-16(8-14)25-9-24-15/h4-5,7-8,11-12,22H,6,9-10H2,1-3H3/t11-,12+,21-/m1/s1.
What are the key properties of (7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol?
(7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol has a molecular weight of 370.40 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-9-ol is sourced from PubChem (CID 163185674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).