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

C27H42N2O6 — CID 23810296

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

prop-2-enyl (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23810296) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is prop-2-enyl (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23810296
• Molecular Formula: C27H42N2O6
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.30
• IUPAC Name: prop-2-enyl (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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](CC)CO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@@]1(CC)O3
• InChI: InChI=1S/C27H42N2O6/c1-7-12-18(6)28(15-8-2)24(32)22-27-14-13-26(11-5,35-27)21(25(33)34-16-9-3)20(27)23(31)29(22)19(10-4)17-30/h8-9,18-22,30H,2-3,7,10-17H2,1,4-6H3/t18?,19-,20-,21-,22?,26+,27?/m0/s1
• InChIKey: FDJLDQMFZAZBJE-BZLUMBPMSA-N
• XLogP: 2.84
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23810296) is prop-2-enyl (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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](CC)CO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@@]1(CC)O3.

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

The InChIKey is FDJLDQMFZAZBJE-BZLUMBPMSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-7-12-18(6)28(15-8-2)24(32)22-27-14-13-26(11-5,35-27)21(25(33)34-16-9-3)20(27)23(31)29(22)19(10-4)17-30/h8-9,18-22,30H,2-3,7,10-17H2,1,4-6H3/t18?,19-,20-,21-,22?,26+,27?/m0/s1.

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

prop-2-enyl (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(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 2.84, 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,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23810296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).