methyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C21H28O5 — CID 20621989

IUPACmethyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCOC(=O)C1(C)CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3C)C21
InChIInChI=1S/C21H28O5/c1-8-11-6-12(14(8)15-9(2)18(22)26-19(15)23)17-13-5-10(16(11)17)7-21(13,3)20(24)25-4/h8-17H,5-7H2,1-4H3
InChIKeyWIUQTIFNYSVZFO-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.68
Rot. Bonds2

About methyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

methyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 20621989) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID20621989
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCOC(=O)C1(C)CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3C)C21
InChIInChI=1S/C21H28O5/c1-8-11-6-12(14(8)15-9(2)18(22)26-19(15)23)17-13-5-10(16(11)17)7-21(13,3)20(24)25-4/h8-17H,5-7H2,1-4H3
InChIKeyWIUQTIFNYSVZFO-UHFFFAOYSA-N
XLogP2.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze methyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 57959347
Decyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58820941
Methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58823627
[5,5,5-Trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58861678
2,2,3,3,4,4,5,5-Octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58937682
Butyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 68195533
2-Methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90755565
[3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 91272553
diethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate
CID 134922432
methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 139211791
Tert-butyl 4-fluoro-6-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58699621
14-Fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione
CID 102125709

Frequently Asked Questions

What is the IUPAC name of methyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of methyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 20621989) is methyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for methyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for methyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is COC(=O)C1(C)CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3C)C21.
What is the InChIKey of methyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is WIUQTIFNYSVZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/c1-8-11-6-12(14(8)15-9(2)18(22)26-19(15)23)17-13-5-10(16(11)17)7-21(13,3)20(24)25-4/h8-17H,5-7H2,1-4H3.
What are the key properties of methyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
methyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 20621989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).