4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid

C24H31NO7 — CID 138689978

About 4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid

4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid (PubChem CID 138689978) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is 4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid
• PubChem CID: 138689978
• Molecular Formula: C24H31NO7
• Molecular Weight: 445.51 g/mol
• Exact Mass: 445.21
• IUPAC Name: 4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid
• SMILES: CO[C@@H]1[C@H](OC(=O)Nc2ccc(C(=O)O)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
• InChI: InChI=1S/C24H31NO7/c1-14(2)5-10-18-23(3,32-18)20-19(29-4)17(11-12-24(20)13-30-24)31-22(28)25-16-8-6-15(7-9-16)21(26)27/h5-9,17-20H,10-13H2,1-4H3,(H,25,28)(H,26,27)/t17-,18-,19-,20-,23+,24+/m1/s1
• InChIKey: FHGHPZNMWGTSHF-LQCNHDFWSA-N
• XLogP: 4.01
• TPSA: 109.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.51
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid?

The IUPAC name of 4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid (CID 138689978) is 4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid.

What is the SMILES notation for 4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid?

The canonical SMILES for 4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid is CO[C@@H]1[C@H](OC(=O)Nc2ccc(C(=O)O)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.

What is the InChIKey of 4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid?

The InChIKey is FHGHPZNMWGTSHF-LQCNHDFWSA-N. The full InChI is InChI=1S/C24H31NO7/c1-14(2)5-10-18-23(3,32-18)20-19(29-4)17(11-12-24(20)13-30-24)31-22(28)25-16-8-6-15(7-9-16)21(26)27/h5-9,17-20H,10-13H2,1-4H3,(H,25,28)(H,26,27)/t17-,18-,19-,20-,23+,24+/m1/s1.

What are the key properties of 4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid?

4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid has a molecular weight of 445.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid is sourced from PubChem (CID 138689978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).