[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate

C21H30O4 — CID 20608186

IUPAC[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate
SMILESCC(=O)OC(C1CCOC1=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C21H30O4/c1-9-10(2)15-8-14(9)18-12-6-16(19(15)18)17(7-12)20(25-11(3)22)13-4-5-24-21(13)23/h9-10,12-20H,4-8H2,1-3H3
InChIKeyLWEWBOMGYQFOSS-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.29
Rot. Bonds3

About [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate

[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate (PubChem CID 20608186) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate.

Molecular Properties

Compound Name[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate
PubChem CID20608186
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate
SMILESCC(=O)OC(C1CCOC1=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C21H30O4/c1-9-10(2)15-8-14(9)18-12-6-16(19(15)18)17(7-12)20(25-11(3)22)13-4-5-24-21(13)23/h9-10,12-20H,4-8H2,1-3H3
InChIKeyLWEWBOMGYQFOSS-UHFFFAOYSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate?
The IUPAC name of [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate (CID 20608186) is [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate.
What is the SMILES notation for [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate?
The canonical SMILES for [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate is CC(=O)OC(C1CCOC1=O)C1CC2CC1C1C3CC(C(C)C3C)C21.
What is the InChIKey of [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate?
The InChIKey is LWEWBOMGYQFOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-9-10(2)15-8-14(9)18-12-6-16(19(15)18)17(7-12)20(25-11(3)22)13-4-5-24-21(13)23/h9-10,12-20H,4-8H2,1-3H3.
What are the key properties of [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate?
[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate has a molecular weight of 346.47 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] acetate is sourced from PubChem (CID 20608186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).