ethyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23780704) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23780704
Molecular Formula	C22H36N2O6
Molecular Weight	424.54 g/mol
Exact Mass	424.26
IUPAC Name	ethyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCCCCNC(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(CC)CCC12O3
InChI	InChI=1S/C22H36N2O6/c1-5-8-9-12-23-18(26)17-22-11-10-21(6-2,30-22)16(20(28)29-7-3)15(22)19(27)24(17)14(4)13-25/h14-17,25H,5-13H2,1-4H3,(H,23,26)/t14-,15+,16-,17?,21+,22?/m1/s1
InChIKey	IUVOSVNIRVEJTB-CGVKLTBGSA-N
XLogP	1.39
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23780704) is ethyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCCCNC(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(CC)CCC12O3.

What is the InChIKey of ethyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is IUVOSVNIRVEJTB-CGVKLTBGSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-5-8-9-12-23-18(26)17-22-11-10-21(6-2,30-22)16(20(28)29-7-3)15(22)19(27)24(17)14(4)13-25/h14-17,25H,5-13H2,1-4H3,(H,23,26)/t14-,15+,16-,17?,21+,22?/m1/s1.

What are the key properties of ethyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23780704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).