ethyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23894731) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23894731
Molecular Formula	C22H36N2O6
Molecular Weight	424.54 g/mol
Exact Mass	424.26
IUPAC Name	ethyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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(C)OC12CC3C
InChI	InChI=1S/C22H36N2O6/c1-6-8-9-10-23-18(26)17-22-11-13(3)21(5,30-22)16(20(28)29-7-2)15(22)19(27)24(17)14(4)12-25/h13-17,25H,6-12H2,1-5H3,(H,23,26)/t13?,14-,15+,16-,17?,21+,22?/m1/s1
InChIKey	YQKBZILSURNYPE-RWZDTHPFSA-N
XLogP	1.25
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	1.25
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)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23894731) is ethyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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(C)OC12CC3C.

What is the InChIKey of ethyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is YQKBZILSURNYPE-RWZDTHPFSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-6-8-9-10-23-18(26)17-22-11-13(3)21(5,30-22)16(20(28)29-7-2)15(22)19(27)24(17)14(4)12-25/h13-17,25H,6-12H2,1-5H3,(H,23,26)/t13?,14-,15+,16-,17?,21+,22?/m1/s1.

What are the key properties of ethyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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 1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23894731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).