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

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

prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867286) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23867286
Molecular Formula	C34H40N2O6
Molecular Weight	572.70 g/mol
Exact Mass	572.29
IUPAC Name	prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)Cc3ccccc3)C23CC[C@]1(CC)O3
InChI	InChI=1S/C34H40N2O6/c1-4-19-35(22-25-15-11-8-12-16-25)31(39)29-34-18-17-33(6-3,42-34)28(32(40)41-20-5-2)27(34)30(38)36(29)26(23-37)21-24-13-9-7-10-14-24/h4-5,7-16,26-29,37H,1-2,6,17-23H2,3H3/t26-,27+,28-,29?,33+,34?/m1/s1
InChIKey	CCRXUAJJJBJQJB-GYXDHBGYSA-N
XLogP	3.69
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867286) is prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)Cc3ccccc3)C23CC[C@]1(CC)O3.

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

The InChIKey is CCRXUAJJJBJQJB-GYXDHBGYSA-N. The full InChI is InChI=1S/C34H40N2O6/c1-4-19-35(22-25-15-11-8-12-16-25)31(39)29-34-18-17-33(6-3,42-34)28(32(40)41-20-5-2)27(34)30(38)36(29)26(23-37)21-24-13-9-7-10-14-24/h4-5,7-16,26-29,37H,1-2,6,17-23H2,3H3/t26-,27+,28-,29?,33+,34?/m1/s1.

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

prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 572.70 g/mol, XLogP of 3.69, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23867286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).