3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid

C30H33NO7 — CID 110161147

About 3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid

3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid (PubChem CID 110161147) has the molecular formula C30H33NO7 and a molecular weight of 519.59 g/mol. Its IUPAC name is 3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
• PubChem CID: 110161147
• Molecular Formula: C30H33NO7
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.23
• IUPAC Name: 3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
• SMILES: Cc1cc2cc(C(=O)N3CCC4(CC3)CO[C@H]3c5cccc(O)c5O[C@@](C)(CCC(=O)O)[C@@H]3C4)ccc2o1
• InChI: InChI=1S/C30H33NO7/c1-18-14-20-15-19(6-7-24(20)37-18)28(35)31-12-10-30(11-13-31)16-22-26(36-17-30)21-4-3-5-23(32)27(21)38-29(22,2)9-8-25(33)34/h3-7,14-15,22,26,32H,8-13,16-17H2,1-2H3,(H,33,34)/t22-,26+,29+/m1/s1
• InChIKey: MJZBGZRVJQSJAY-DVTKYRPYSA-N
• XLogP: 5.46
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?

The IUPAC name of 3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid (CID 110161147) is 3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid.

What is the SMILES notation for 3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?

The canonical SMILES for 3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid is Cc1cc2cc(C(=O)N3CCC4(CC3)CO[C@H]3c5cccc(O)c5O[C@@](C)(CCC(=O)O)[C@@H]3C4)ccc2o1.

What is the InChIKey of 3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?

The InChIKey is MJZBGZRVJQSJAY-DVTKYRPYSA-N. The full InChI is InChI=1S/C30H33NO7/c1-18-14-20-15-19(6-7-24(20)37-18)28(35)31-12-10-30(11-13-31)16-22-26(36-17-30)21-4-3-5-23(32)27(21)38-29(22,2)9-8-25(33)34/h3-7,14-15,22,26,32H,8-13,16-17H2,1-2H3,(H,33,34)/t22-,26+,29+/m1/s1.

What are the key properties of 3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?

3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid has a molecular weight of 519.59 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid is sourced from PubChem (CID 110161147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).