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

C22H32O4 — CID 20608184

IUPAC[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxan-3-yl)methyl] acetate
SMILESCC(=O)OC(C1CCCOC1=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C22H32O4/c1-10-11(2)16-9-15(10)19-13-7-17(20(16)19)18(8-13)21(26-12(3)23)14-5-4-6-25-22(14)24/h10-11,13-21H,4-9H2,1-3H3
InChIKeyYVDWJQYMUIPBAY-UHFFFAOYSA-N
MW360.49 g/mol
LogP3.68
Rot. Bonds3

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

[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxan-3-yl)methyl] acetate (PubChem CID 20608184) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxan-3-yl)methyl] acetate.

Molecular Properties

Compound Name[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxan-3-yl)methyl] acetate
PubChem CID20608184
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxan-3-yl)methyl] acetate
SMILESCC(=O)OC(C1CCCOC1=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C22H32O4/c1-10-11(2)16-9-15(10)19-13-7-17(20(16)19)18(8-13)21(26-12(3)23)14-5-4-6-25-22(14)24/h10-11,13-21H,4-9H2,1-3H3
InChIKeyYVDWJQYMUIPBAY-UHFFFAOYSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxan-3-yl)methyl] acetate?
The IUPAC name of [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxan-3-yl)methyl] acetate (CID 20608184) is [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxan-3-yl)methyl] acetate.
What is the SMILES notation for [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxan-3-yl)methyl] acetate?
The canonical SMILES for [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxan-3-yl)methyl] acetate is CC(=O)OC(C1CCCOC1=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-oxooxan-3-yl)methyl] acetate?
The InChIKey is YVDWJQYMUIPBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-10-11(2)16-9-15(10)19-13-7-17(20(16)19)18(8-13)21(26-12(3)23)14-5-4-6-25-22(14)24/h10-11,13-21H,4-9H2,1-3H3.
What are the key properties of [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxan-3-yl)methyl] acetate?
[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxan-3-yl)methyl] acetate has a molecular weight of 360.49 g/mol, XLogP of 3.68, 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-oxooxan-3-yl)methyl] acetate is sourced from PubChem (CID 20608184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).