ethyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23978420) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23978420
Molecular Formula	C27H38N2O6
Molecular Weight	486.61 g/mol
Exact Mass	486.27
IUPAC Name	ethyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-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)Nc3c(C)cccc3C)C23CC[C@]1(CC)O3
InChI	InChI=1S/C27H38N2O6/c1-5-26-13-14-27(35-26)19(20(26)25(33)34-6-2)24(32)29(15-8-7-9-16-30)22(27)23(31)28-21-17(3)11-10-12-18(21)4/h10-12,19-20,22,30H,5-9,13-16H2,1-4H3,(H,28,31)/t19-,20+,22?,26-,27?/m0/s1
InChIKey	DLFOPLCISTYVNG-HYKMXCIFSA-N
XLogP	3.12
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	3.12
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)-2-[(2,6-dimethylphenyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23978420) is ethyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-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)Nc3c(C)cccc3C)C23CC[C@]1(CC)O3.

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

The InChIKey is DLFOPLCISTYVNG-HYKMXCIFSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-5-26-13-14-27(35-26)19(20(26)25(33)34-6-2)24(32)29(15-8-7-9-16-30)22(27)23(31)28-21-17(3)11-10-12-18(21)4/h10-12,19-20,22,30H,5-9,13-16H2,1-4H3,(H,28,31)/t19-,20+,22?,26-,27?/m0/s1.

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

ethyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 486.61 g/mol, XLogP of 3.12, 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)-2-[(2,6-dimethylphenyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23978420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).