[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate

C22H32O4 — CID 20608189

IUPAC[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
SMILESCC(=O)OC(CC1CC2CC1C1C3CC(C(C)C3C)C21)C1CCOC1=O
InChIInChI=1S/C22H32O4/c1-10-11(2)17-9-16(10)20-14-6-13(18(7-14)21(17)20)8-19(26-12(3)23)15-4-5-25-22(15)24/h10-11,13-21H,4-9H2,1-3H3
InChIKeyFELPXPYYUBWNDA-UHFFFAOYSA-N
MW360.49 g/mol
LogP3.68
Rot. Bonds4

About [2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate

[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate (PubChem CID 20608189) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
PubChem CID20608189
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
SMILESCC(=O)OC(CC1CC2CC1C1C3CC(C(C)C3C)C21)C1CCOC1=O
InChIInChI=1S/C22H32O4/c1-10-11(2)17-9-16(10)20-14-6-13(18(7-14)21(17)20)8-19(26-12(3)23)15-4-5-25-22(15)24/h10-11,13-21H,4-9H2,1-3H3
InChIKeyFELPXPYYUBWNDA-UHFFFAOYSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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 [2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate?
The IUPAC name of [2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate (CID 20608189) is [2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate.
What is the SMILES notation for [2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate?
The canonical SMILES for [2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate is CC(=O)OC(CC1CC2CC1C1C3CC(C(C)C3C)C21)C1CCOC1=O.
What is the InChIKey of [2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate?
The InChIKey is FELPXPYYUBWNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-10-11(2)17-9-16(10)20-14-6-13(18(7-14)21(17)20)8-19(26-12(3)23)15-4-5-25-22(15)24/h10-11,13-21H,4-9H2,1-3H3.
What are the key properties of [2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate?
[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate has a molecular weight of 360.49 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate is sourced from PubChem (CID 20608189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).