pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23924103) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23924103
Molecular Formula	C27H42N2O6
Molecular Weight	490.64 g/mol
Exact Mass	490.30
IUPAC Name	pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)CCCCC)C23CC(C)[C@@]1(C)O3
InChI	InChI=1S/C27H42N2O6/c1-6-9-11-14-28(13-8-3)24(32)22-27-18-19(4)26(5,35-27)21(25(33)34-17-12-10-7-2)20(27)23(31)29(22)15-16-30/h7-8,19-22,30H,2-3,6,9-18H2,1,4-5H3/t19?,20-,21-,22?,26+,27?/m0/s1
InChIKey	GDYJAEHJYASOFZ-JABZFIQHSA-N
XLogP	2.70
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23924103) is pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)CCCCC)C23CC(C)[C@@]1(C)O3.

What is the InChIKey of pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is GDYJAEHJYASOFZ-JABZFIQHSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-6-9-11-14-28(13-8-3)24(32)22-27-18-19(4)26(5,35-27)21(25(33)34-17-12-10-7-2)20(27)23(31)29(22)15-16-30/h7-8,19-22,30H,2-3,6,9-18H2,1,4-5H3/t19?,20-,21-,22?,26+,27?/m0/s1.

What are the key properties of pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 490.64 g/mol, XLogP of 2.70, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23924103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).