(2S,5'R)-7-chloro-3'-[2-hydroxy-5-(2-propan-2-yltetrazol-5-yl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C26H26ClN5O6 — CID 135639857

About (2S,5'R)-7-chloro-3'-[2-hydroxy-5-(2-propan-2-yltetrazol-5-yl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-3'-[2-hydroxy-5-(2-propan-2-yltetrazol-5-yl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 135639857) has the molecular formula C26H26ClN5O6 and a molecular weight of 539.98 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-3'-[2-hydroxy-5-(2-propan-2-yltetrazol-5-yl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: (2S,5'R)-7-chloro-3'-[2-hydroxy-5-(2-propan-2-yltetrazol-5-yl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 135639857
• Molecular Formula: C26H26ClN5O6
• Molecular Weight: 539.98 g/mol
• Exact Mass: 539.16
• IUPAC Name: (2S,5'R)-7-chloro-3'-[2-hydroxy-5-(2-propan-2-yltetrazol-5-yl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc(-c4nnn(C(C)C)n4)ccc3O)C[C@H]1C)C2=O
• InChI: InChI=1S/C26H26ClN5O6/c1-12(2)32-30-25(29-31-32)14-6-7-17(33)16(9-14)28-15-8-13(3)26(20(34)10-15)24(35)21-18(36-4)11-19(37-5)22(27)23(21)38-26/h6-7,9-13,28,33H,8H2,1-5H3/t13-,26+/m1/s1
• InChIKey: SSBJGPPDMBJCDJ-SRGMZFCMSA-N
• XLogP: 4.22
• TPSA: 137.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.98
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-3'-[2-hydroxy-5-(2-propan-2-yltetrazol-5-yl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of (2S,5'R)-7-chloro-3'-[2-hydroxy-5-(2-propan-2-yltetrazol-5-yl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 135639857) is (2S,5'R)-7-chloro-3'-[2-hydroxy-5-(2-propan-2-yltetrazol-5-yl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

What is the SMILES notation for (2S,5'R)-7-chloro-3'-[2-hydroxy-5-(2-propan-2-yltetrazol-5-yl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The canonical SMILES for (2S,5'R)-7-chloro-3'-[2-hydroxy-5-(2-propan-2-yltetrazol-5-yl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc(-c4nnn(C(C)C)n4)ccc3O)C[C@H]1C)C2=O.

What is the InChIKey of (2S,5'R)-7-chloro-3'-[2-hydroxy-5-(2-propan-2-yltetrazol-5-yl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The InChIKey is SSBJGPPDMBJCDJ-SRGMZFCMSA-N. The full InChI is InChI=1S/C26H26ClN5O6/c1-12(2)32-30-25(29-31-32)14-6-7-17(33)16(9-14)28-15-8-13(3)26(20(34)10-15)24(35)21-18(36-4)11-19(37-5)22(27)23(21)38-26/h6-7,9-13,28,33H,8H2,1-5H3/t13-,26+/m1/s1.

What are the key properties of (2S,5'R)-7-chloro-3'-[2-hydroxy-5-(2-propan-2-yltetrazol-5-yl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

(2S,5'R)-7-chloro-3'-[2-hydroxy-5-(2-propan-2-yltetrazol-5-yl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 539.98 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'R)-7-chloro-3'-[2-hydroxy-5-(2-propan-2-yltetrazol-5-yl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 135639857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).