prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

About prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 15166602) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID	15166602
Molecular Formula	C27H25NO7
Molecular Weight	475.50 g/mol
Exact Mass	475.16
IUPAC Name	prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccc4cc(C=O)ccc4c3)C[C@H]12
InChI	InChI=1S/C27H25NO7/c1-4-10-33-26(31)24-21(20-9-8-18-12-17(15-29)6-7-19(18)13-20)14-22-23(25(30)28(22)24)16(3)35-27(32)34-11-5-2/h4-9,12-13,15-16,22-23H,1-2,10-11,14H2,3H3/t16-,22-,23-/m1/s1
InChIKey	RPUARFGHWYQZJE-ZGNKEGEESA-N
XLogP	4.05
TPSA	99.21 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 15166602) is prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccc4cc(C=O)ccc4c3)C[C@H]12.

What is the InChIKey of prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is RPUARFGHWYQZJE-ZGNKEGEESA-N. The full InChI is InChI=1S/C27H25NO7/c1-4-10-33-26(31)24-21(20-9-8-18-12-17(15-29)6-7-19(18)13-20)14-22-23(25(30)28(22)24)16(3)35-27(32)34-11-5-2/h4-9,12-13,15-16,22-23H,1-2,10-11,14H2,3H3/t16-,22-,23-/m1/s1.

What are the key properties of prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 475.50 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 15166602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).