(5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C20H28O4 — CID 20736098

IUPAC(5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OCC4CCC(=O)O4)C(C3)C21
InChIInChI=1S/C20H28O4/c1-9-10(2)14-7-13(9)18-11-5-15(19(14)18)16(6-11)20(22)23-8-12-3-4-17(21)24-12/h9-16,18-19H,3-8H2,1-2H3
InChIKeyYIMQLPOUVPWRSK-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.05
Rot. Bonds3

About (5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

(5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 20736098) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name(5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID20736098
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OCC4CCC(=O)O4)C(C3)C21
InChIInChI=1S/C20H28O4/c1-9-10(2)14-7-13(9)18-11-5-15(19(14)18)16(6-11)20(22)23-8-12-3-4-17(21)24-12/h9-16,18-19H,3-8H2,1-2H3
InChIKeyYIMQLPOUVPWRSK-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

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Related Compounds

Tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18346409
Methyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 20603611
[(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxan-3-yl)methyl] acetate
CID 20608184
[(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate
CID 20608186
[2-(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
CID 20608189
[1-(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate
CID 20608205
9',10'-Dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one
CID 20609587
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
3-(10-Acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione
CID 20621990
(2-Methoxycyclohexyl) tricyclo[5.2.1.02,6]decane-4-carboxylate
CID 20671212
(3,3-Dimethyl-5-oxooxolan-2-yl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20736074
(5-Oxooxolan-2-yl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20736081

Frequently Asked Questions

What is the IUPAC name of (5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of (5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 20736098) is (5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for (5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for (5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(C)C2CC1C1C3CC(C(=O)OCC4CCC(=O)O4)C(C3)C21.
What is the InChIKey of (5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is YIMQLPOUVPWRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-9-10(2)14-7-13(9)18-11-5-15(19(14)18)16(6-11)20(22)23-8-12-3-4-17(21)24-12/h9-16,18-19H,3-8H2,1-2H3.
What are the key properties of (5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
(5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 20736098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).