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

C28H40F2N4O — CID 163633386

IUPAC(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-(3-methylphenyl)tetrazol-1-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
SMILESCc1cccc(-c2nnnn2C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC(F)(F)C(C)(C)O)CC[C@@H]23)c1
InChIInChI=1S/C28H40F2N4O/c1-19-8-6-9-22(18-19)25-31-32-33-34(25)17-14-21-10-7-15-27(5)23(11-12-24(21)27)20(2)13-16-28(29,30)26(3,4)35/h6,8-9,14,18,20,23-24,35H,7,10-13,15-17H2,1-5H3/b21-14+/t20-,23-,24+,27-/m1/s1
InChIKeyMRFAHOTXHDGRBA-FSCJZJTNSA-N
MW486.65 g/mol
LogP6.61
Rot. Bonds8

About (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-(3-methylphenyl)tetrazol-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-(3-methylphenyl)tetrazol-1-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol (PubChem CID 163633386) has the molecular formula C28H40F2N4O and a molecular weight of 486.65 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-(3-methylphenyl)tetrazol-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-(3-methylphenyl)tetrazol-1-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
PubChem CID163633386
Molecular FormulaC28H40F2N4O
Molecular Weight486.65 g/mol
Exact Mass486.32
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-(3-methylphenyl)tetrazol-1-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
SMILESCc1cccc(-c2nnnn2C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC(F)(F)C(C)(C)O)CC[C@@H]23)c1
InChIInChI=1S/C28H40F2N4O/c1-19-8-6-9-22(18-19)25-31-32-33-34(25)17-14-21-10-7-15-27(5)23(11-12-24(21)27)20(2)13-16-28(29,30)26(3,4)35/h6,8-9,14,18,20,23-24,35H,7,10-13,15-17H2,1-5H3/b21-14+/t20-,23-,24+,27-/m1/s1
InChIKeyMRFAHOTXHDGRBA-FSCJZJTNSA-N
XLogP6.61
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 56.61
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-(3-methylphenyl)tetrazol-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-(3-methylphenyl)tetrazol-1-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol (CID 163633386) is (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-(3-methylphenyl)tetrazol-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-(3-methylphenyl)tetrazol-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-(3-methylphenyl)tetrazol-1-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol is Cc1cccc(-c2nnnn2C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC(F)(F)C(C)(C)O)CC[C@@H]23)c1.
What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-(3-methylphenyl)tetrazol-1-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?
The InChIKey is MRFAHOTXHDGRBA-FSCJZJTNSA-N. The full InChI is InChI=1S/C28H40F2N4O/c1-19-8-6-9-22(18-19)25-31-32-33-34(25)17-14-21-10-7-15-27(5)23(11-12-24(21)27)20(2)13-16-28(29,30)26(3,4)35/h6,8-9,14,18,20,23-24,35H,7,10-13,15-17H2,1-5H3/b21-14+/t20-,23-,24+,27-/m1/s1.
What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-(3-methylphenyl)tetrazol-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-(3-methylphenyl)tetrazol-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 486.65 g/mol, XLogP of 6.61, 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-(3-methylphenyl)tetrazol-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 163633386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).