methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate

C20H22O4 — CID 83985359

IUPACmethyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate
SMILESCOC(=O)CC1c2ccccc2CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C20H22O4/c1-22-18-10-14-9-8-13-6-4-5-7-15(13)17(12-20(21)24-3)16(14)11-19(18)23-2/h4-7,10-11,17H,8-9,12H2,1-3H3
InChIKeyKINROONVBQQMJU-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.50
Rot. Bonds4

About methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate

methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate (PubChem CID 83985359) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate
PubChem CID83985359
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namemethyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate
SMILESCOC(=O)CC1c2ccccc2CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C20H22O4/c1-22-18-10-14-9-8-13-6-4-5-7-15(13)17(12-20(21)24-3)16(14)11-19(18)23-2/h4-7,10-11,17H,8-9,12H2,1-3H3
InChIKeyKINROONVBQQMJU-UHFFFAOYSA-N
XLogP3.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate 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

N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide
CID 13472768
methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate
CID 23567246
methyl N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]carbamate
CID 70238152
methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 8847370
methyl 2-(9H-thioxanthen-9-yl)acetate
CID 102591196
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyphenyl)propanamide
CID 110399723
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 25147351
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-2-methylbenzamide
CID 110399663
methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711267
methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330183
methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942448

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate?
The IUPAC name of methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate (CID 83985359) is methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate.
What is the SMILES notation for methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate?
The canonical SMILES for methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate is COC(=O)CC1c2ccccc2CCc2cc(OC)c(OC)cc21.
What is the InChIKey of methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate?
The InChIKey is KINROONVBQQMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-22-18-10-14-9-8-13-6-4-5-7-15(13)17(12-20(21)24-3)16(14)11-19(18)23-2/h4-7,10-11,17H,8-9,12H2,1-3H3.
What are the key properties of methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate?
methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate has a molecular weight of 326.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate is sourced from PubChem (CID 83985359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).