pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23951149) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23951149
Molecular Formula	C31H42N2O6
Molecular Weight	538.69 g/mol
Exact Mass	538.30
IUPAC Name	pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(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([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)C(C)C)C23CC[C@]1(CC)O3
InChI	InChI=1S/C31H42N2O6/c1-6-9-13-19-38-29(37)25-24-27(35)33(23(20-34)22-14-11-10-12-15-22)26(28(36)32(18-7-2)21(4)5)31(24)17-16-30(25,8-3)39-31/h6-7,10-12,14-15,21,23-26,34H,1-2,8-9,13,16-20H2,3-5H3/t23-,24+,25-,26?,30+,31?/m1/s1
InChIKey	PHPDQISGCSOOJN-BLQJKPPFSA-N
XLogP	3.81
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	3.81
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,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23951149) is pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(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,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(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([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)C(C)C)C23CC[C@]1(CC)O3.

What is the InChIKey of pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is PHPDQISGCSOOJN-BLQJKPPFSA-N. The full InChI is InChI=1S/C31H42N2O6/c1-6-9-13-19-38-29(37)25-24-27(35)33(23(20-34)22-14-11-10-12-15-22)26(28(36)32(18-7-2)21(4)5)31(24)17-16-30(25,8-3)39-31/h6-7,10-12,14-15,21,23-26,34H,1-2,8-9,13,16-20H2,3-5H3/t23-,24+,25-,26?,30+,31?/m1/s1.

What are the key properties of pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 538.69 g/mol, XLogP of 3.81, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23951149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).