(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol

C27H38F2N4O — CID 163535056

About (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol

(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol (PubChem CID 163535056) has the molecular formula C27H38F2N4O and a molecular weight of 472.62 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol.

Molecular Properties

• Compound Name: (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
• PubChem CID: 163535056
• Molecular Formula: C27H38F2N4O
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.30
• IUPAC Name: (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
• SMILES: C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnnc3-c3ccccc3)CCC[C@]12C
• InChI: InChI=1S/C27H38F2N4O/c1-19(14-17-27(28,29)25(2,3)34)22-12-13-23-20(11-8-16-26(22,23)4)15-18-33-24(30-31-32-33)21-9-6-5-7-10-21/h5-7,9-10,15,19,22-23,34H,8,11-14,16-18H2,1-4H3/b20-15+/t19-,22-,23+,26-/m1/s1
• InChIKey: DWFMUZPUTXAFRD-KWGQGYHHSA-N
• XLogP: 6.31
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?

The IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol (CID 163535056) is (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol.

What is the SMILES notation for (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?

The canonical SMILES for (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol is C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnnc3-c3ccccc3)CCC[C@]12C.

What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?

The InChIKey is DWFMUZPUTXAFRD-KWGQGYHHSA-N. The full InChI is InChI=1S/C27H38F2N4O/c1-19(14-17-27(28,29)25(2,3)34)22-12-13-23-20(11-8-16-26(22,23)4)15-18-33-24(30-31-32-33)21-9-6-5-7-10-21/h5-7,9-10,15,19,22-23,34H,8,11-14,16-18H2,1-4H3/b20-15+/t19-,22-,23+,26-/m1/s1.

What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?

(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol has a molecular weight of 472.62 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol is sourced from PubChem (CID 163535056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).