(2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate

C20H28IO4- — CID 163646495

IUPAC(2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate
SMILESC[I-]C(C)(C)C(=O)OC1CC2CC1C1C3CC(C21)C1(COC(=O)C1)C3
InChIInChI=1S/C20H28IO4/c1-19(2,21-3)18(23)25-14-6-10-4-12(14)16-11-5-13(17(10)16)20(7-11)8-15(22)24-9-20/h10-14,16-17H,4-9H2,1-3H3/q-1
InChIKeyYFIOZKRMQOQVBG-UHFFFAOYSA-N
MW459.34 g/mol
LogP-0.36
Rot. Bonds3

About (2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate

(2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate (PubChem CID 163646495) has the molecular formula C20H28IO4- and a molecular weight of 459.34 g/mol. Its IUPAC name is (2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate.

Molecular Properties

Compound Name(2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate
PubChem CID163646495
Molecular FormulaC20H28IO4-
Molecular Weight459.34 g/mol
Exact Mass459.10
IUPAC Name(2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate
SMILESC[I-]C(C)(C)C(=O)OC1CC2CC1C1C3CC(C21)C1(COC(=O)C1)C3
InChIInChI=1S/C20H28IO4/c1-19(2,21-3)18(23)25-14-6-10-4-12(14)16-11-5-13(17(10)16)20(7-11)8-15(22)24-9-20/h10-14,16-17H,4-9H2,1-3H3/q-1
InChIKeyYFIOZKRMQOQVBG-UHFFFAOYSA-N
XLogP-0.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate?
The IUPAC name of (2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate (CID 163646495) is (2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate.
What is the SMILES notation for (2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate?
The canonical SMILES for (2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate is C[I-]C(C)(C)C(=O)OC1CC2CC1C1C3CC(C21)C1(COC(=O)C1)C3.
What is the InChIKey of (2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate?
The InChIKey is YFIOZKRMQOQVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28IO4/c1-19(2,21-3)18(23)25-14-6-10-4-12(14)16-11-5-13(17(10)16)20(7-11)8-15(22)24-9-20/h10-14,16-17H,4-9H2,1-3H3/q-1.
What are the key properties of (2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate?
(2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate has a molecular weight of 459.34 g/mol, XLogP of -0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methyl-2-methyliodanuidylpropanoate is sourced from PubChem (CID 163646495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).