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

C27H38F2N4O — CID 163610729

IUPAC(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
SMILESC[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnc(-c4ccccc4)n3)CCC[C@]12C
InChIInChI=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)15-18-33-31-24(30-32-33)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
InChIKeyRBHXXJSWBLDGDX-KWGQGYHHSA-N
MW472.62 g/mol
LogP6.31
Rot. Bonds8

About (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-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-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol (PubChem CID 163610729) 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-2-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-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
PubChem CID163610729
Molecular FormulaC27H38F2N4O
Molecular Weight472.62 g/mol
Exact Mass472.30
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
SMILESC[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnc(-c4ccccc4)n3)CCC[C@]12C
InChIInChI=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)15-18-33-31-24(30-32-33)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
InChIKeyRBHXXJSWBLDGDX-KWGQGYHHSA-N
XLogP6.31
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-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-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol (CID 163610729) is (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-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-2-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-2-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/Cn3nnc(-c4ccccc4)n3)CCC[C@]12C.
What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?
The InChIKey is RBHXXJSWBLDGDX-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)15-18-33-31-24(30-32-33)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-2-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-2-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-2-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 163610729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).