methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate

C21H26O4 — CID 75152145

IUPACmethyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate
SMILESCOC(=O)C1=CC=CC2=C(CCC(C)C2(C)CCC2=CCOC2=O)C1
InChIInChI=1S/C21H26O4/c1-14-7-8-16-13-17(19(22)24-3)5-4-6-18(16)21(14,2)11-9-15-10-12-25-20(15)23/h4-6,10,14H,7-9,11-13H2,1-3H3
InChIKeyPIUNJECLYLKWTN-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.04
Rot. Bonds4

About methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate

methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate (PubChem CID 75152145) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate.

Molecular Properties

Compound Namemethyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate
PubChem CID75152145
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Namemethyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate
SMILESCOC(=O)C1=CC=CC2=C(CCC(C)C2(C)CCC2=CCOC2=O)C1
InChIInChI=1S/C21H26O4/c1-14-7-8-16-13-17(19(22)24-3)5-4-6-18(16)21(14,2)11-9-15-10-12-25-20(15)23/h4-6,10,14H,7-9,11-13H2,1-3H3
InChIKeyPIUNJECLYLKWTN-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate 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

Retinol Palmitate
CID 5280531
Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
CID 161721
Xantofyl Palmitate
CID 5281240
Retinyl linoleate
CID 9807563
Retinyl dodecanoate
CID 5352715
11-cis-Retinyl palmitate
CID 5459829
Retinyl oleate
CID 11699609
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493
Adaptinol
CID 6373854
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 44613787
methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14845503
Anhydro simvastatin
CID 58855087

Frequently Asked Questions

What is the IUPAC name of methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate?
The IUPAC name of methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate (CID 75152145) is methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate.
What is the SMILES notation for methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate?
The canonical SMILES for methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate is COC(=O)C1=CC=CC2=C(CCC(C)C2(C)CCC2=CCOC2=O)C1.
What is the InChIKey of methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate?
The InChIKey is PIUNJECLYLKWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-14-7-8-16-13-17(19(22)24-3)5-4-6-18(16)21(14,2)11-9-15-10-12-25-20(15)23/h4-6,10,14H,7-9,11-13H2,1-3H3.
What are the key properties of methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate?
methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate is sourced from PubChem (CID 75152145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).