4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

C20H30O5 — CID 54125944

IUPAC4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCCOC(=O)C1C2CC(C1C(=O)OCCO)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C20H30O5/c1-4-24-19(22)17-13-8-14(18(17)20(23)25-6-5-21)16-12-7-11(15(13)16)9(2)10(12)3/h9-18,21H,4-8H2,1-3H3
InChIKeyNQYVHUBKCLAHLY-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.12
Rot. Bonds5

About 4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (PubChem CID 54125944) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
PubChem CID54125944
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCCOC(=O)C1C2CC(C1C(=O)OCCO)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C20H30O5/c1-4-24-19(22)17-13-8-14(18(17)20(23)25-6-5-21)16-12-7-11(15(13)16)9(2)10(12)3/h9-18,21H,4-8H2,1-3H3
InChIKeyNQYVHUBKCLAHLY-UHFFFAOYSA-N
XLogP2.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate 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-O-ethyl 8-O-(2-hydroxyethyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 54286461
5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol
CID 91199317
5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
CID 91079630
ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325864
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 141321163
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid
CID 121455865
ethyl 2-ethoxy-3-methylcyclopropane-1-carboxylate
CID 43811021

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The IUPAC name of 4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (CID 54125944) is 4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The canonical SMILES for 4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is CCOC(=O)C1C2CC(C1C(=O)OCCO)C1C3CC(C(C)C3C)C21.
What is the InChIKey of 4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The InChIKey is NQYVHUBKCLAHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-4-24-19(22)17-13-8-14(18(17)20(23)25-6-5-21)16-12-7-11(15(13)16)9(2)10(12)3/h9-18,21H,4-8H2,1-3H3.
What are the key properties of 4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate has a molecular weight of 350.46 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is sourced from PubChem (CID 54125944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).