(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C19H26O4 — CID 23550739

IUPAC(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OC4CCOC4=O)C(C3)C21
InChIInChI=1S/C19H26O4/c1-8-9(2)12-7-11(8)16-10-5-13(17(12)16)14(6-10)18(20)23-15-3-4-22-19(15)21/h8-17H,3-7H2,1-2H3
InChIKeyAIVMWYOQAADUAG-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.66
Rot. Bonds2

About (2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 23550739) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID23550739
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OC4CCOC4=O)C(C3)C21
InChIInChI=1S/C19H26O4/c1-8-9(2)12-7-11(8)16-10-5-13(17(12)16)14(6-10)18(20)23-15-3-4-22-19(15)21/h8-17H,3-7H2,1-2H3
InChIKeyAIVMWYOQAADUAG-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.66
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-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of (2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 23550739) is (2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for (2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for (2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(C)C2CC1C1C3CC(C(=O)OC4CCOC4=O)C(C3)C21.
What is the InChIKey of (2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is AIVMWYOQAADUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-8-9(2)12-7-11(8)16-10-5-13(17(12)16)14(6-10)18(20)23-15-3-4-22-19(15)21/h8-17H,3-7H2,1-2H3.
What are the key properties of (2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 318.41 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 23550739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).