(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid

C28H29NO7 — CID 23864618

About (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid

(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid (PubChem CID 23864618) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid.

Molecular Properties

• Compound Name: (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid
• PubChem CID: 23864618
• Molecular Formula: C28H29NO7
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.19
• IUPAC Name: (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid
• SMILES: CCO[C@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(O)c2ccccc12
• InChI: InChI=1S/C28H29NO7/c1-3-35-25(10-6-7-11-26(32)33)27(23-16-17-24(31)22-9-5-4-8-21(22)23)36-28(34)29-20-14-12-19(13-15-20)18(2)30/h4-5,7-9,11-17,25,27,31H,3,6,10H2,1-2H3,(H,29,34)(H,32,33)/b11-7+/t25-,27-/m1/s1
• InChIKey: WMJPWMZXBKDWCY-ITMHKMNPSA-N
• XLogP: 5.86
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid?

The IUPAC name of (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid (CID 23864618) is (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid.

What is the SMILES notation for (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid?

The canonical SMILES for (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid is CCO[C@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(O)c2ccccc12.

What is the InChIKey of (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid?

The InChIKey is WMJPWMZXBKDWCY-ITMHKMNPSA-N. The full InChI is InChI=1S/C28H29NO7/c1-3-35-25(10-6-7-11-26(32)33)27(23-16-17-24(31)22-9-5-4-8-21(22)23)36-28(34)29-20-14-12-19(13-15-20)18(2)30/h4-5,7-9,11-17,25,27,31H,3,6,10H2,1-2H3,(H,29,34)(H,32,33)/b11-7+/t25-,27-/m1/s1.

What are the key properties of (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid?

(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid has a molecular weight of 491.54 g/mol, XLogP of 5.86, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid is sourced from PubChem (CID 23864618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).