ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23809938) has the molecular formula C23H38N2O6 and a molecular weight of 438.57 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23809938
Molecular Formula	C23H38N2O6
Molecular Weight	438.57 g/mol
Exact Mass	438.27
IUPAC Name	ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)NC(C)(C)C)C23CC(C)[C@@]1(C)O3
InChI	InChI=1S/C23H38N2O6/c1-7-30-20(29)16-15-19(28)25(11-9-8-10-12-26)17(18(27)24-21(3,4)5)23(15)13-14(2)22(16,6)31-23/h14-17,26H,7-13H2,1-6H3,(H,24,27)/t14?,15-,16-,17?,22+,23?/m0/s1
InChIKey	DXYXCMKPWKWRMY-DFQFRUGLSA-N
XLogP	1.64
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	1.64
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,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23809938) is ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)NC(C)(C)C)C23CC(C)[C@@]1(C)O3.

What is the InChIKey of ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is DXYXCMKPWKWRMY-DFQFRUGLSA-N. The full InChI is InChI=1S/C23H38N2O6/c1-7-30-20(29)16-15-19(28)25(11-9-8-10-12-26)17(18(27)24-21(3,4)5)23(15)13-14(2)22(16,6)31-23/h14-17,26H,7-13H2,1-6H3,(H,24,27)/t14?,15-,16-,17?,22+,23?/m0/s1.

What are the key properties of ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23809938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).