oxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate

C21H29NO5 — CID 90368246

IUPACoxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate
SMILESCC(C)(C)C(=O)N[C@H]1CCc2ccc(C(=O)OOC3CCCCO3)cc2C1
InChIInChI=1S/C21H29NO5/c1-21(2,3)20(24)22-17-10-9-14-7-8-15(12-16(14)13-17)19(23)27-26-18-6-4-5-11-25-18/h7-8,12,17-18H,4-6,9-11,13H2,1-3H3,(H,22,24)/t17-,18?/m0/s1
InChIKeyNIEDOGLYJAKBNM-ZENAZSQFSA-N
MW375.47 g/mol
LogP3.32
Rot. Bonds4

About oxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate

oxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate (PubChem CID 90368246) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is oxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate.

Molecular Properties

Compound Nameoxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate
PubChem CID90368246
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Nameoxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate
SMILESCC(C)(C)C(=O)N[C@H]1CCc2ccc(C(=O)OOC3CCCCO3)cc2C1
InChIInChI=1S/C21H29NO5/c1-21(2,3)20(24)22-17-10-9-14-7-8-15(12-16(14)13-17)19(23)27-26-18-6-4-5-11-25-18/h7-8,12,17-18H,4-6,9-11,13H2,1-3H3,(H,22,24)/t17-,18?/m0/s1
InChIKeyNIEDOGLYJAKBNM-ZENAZSQFSA-N
XLogP3.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate?
The IUPAC name of oxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate (CID 90368246) is oxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate.
What is the SMILES notation for oxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate?
The canonical SMILES for oxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate is CC(C)(C)C(=O)N[C@H]1CCc2ccc(C(=O)OOC3CCCCO3)cc2C1.
What is the InChIKey of oxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate?
The InChIKey is NIEDOGLYJAKBNM-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H29NO5/c1-21(2,3)20(24)22-17-10-9-14-7-8-15(12-16(14)13-17)19(23)27-26-18-6-4-5-11-25-18/h7-8,12,17-18H,4-6,9-11,13H2,1-3H3,(H,22,24)/t17-,18?/m0/s1.
What are the key properties of oxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate?
oxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate has a molecular weight of 375.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboperoxoate is sourced from PubChem (CID 90368246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).