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

C21H36N4O — CID 163935555

IUPAC(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3cnnn3)CCC[C@]12C
InChIInChI=1S/C21H36N4O/c1-16(7-5-12-20(2,3)26)18-9-10-19-17(8-6-13-21(18,19)4)11-14-25-15-22-23-24-25/h11,15-16,18-19,26H,5-10,12-14H2,1-4H3/b17-11+/t16-,18-,19+,21-/m1/s1
InChIKeyYKQXKLCYNSJWPU-TVAYYTDKSA-N
MW360.55 g/mol
LogP4.39
Rot. Bonds7

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

(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (PubChem CID 163935555) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
PubChem CID163935555
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3cnnn3)CCC[C@]12C
InChIInChI=1S/C21H36N4O/c1-16(7-5-12-20(2,3)26)18-9-10-19-17(8-6-13-21(18,19)4)11-14-25-15-22-23-24-25/h11,15-16,18-19,26H,5-10,12-14H2,1-4H3/b17-11+/t16-,18-,19+,21-/m1/s1
InChIKeyYKQXKLCYNSJWPU-TVAYYTDKSA-N
XLogP4.39
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(4-butyltriazol-1-yl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 163835570
(6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 163946778
(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90787147
(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 59035946
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol
CID 10717713
trans-(1S,2R,3Z)-3-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,2-diol
CID 138987994
(2R,4Z)-4-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2-diol
CID 174910674
(1R,2R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-ethyl-4-methylidenecyclohexane-1,3-diol
CID 54343824
trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 91606978
6-[(4E)-4-[(2Z)-2-(3,4-dimethylcyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 142108749
cis-(1S,3Z,4R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol
CID 20839694

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (CID 163935555) is (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.
What is the SMILES notation for (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The canonical SMILES for (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3cnnn3)CCC[C@]12C.
What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The InChIKey is YKQXKLCYNSJWPU-TVAYYTDKSA-N. The full InChI is InChI=1S/C21H36N4O/c1-16(7-5-12-20(2,3)26)18-9-10-19-17(8-6-13-21(18,19)4)11-14-25-15-22-23-24-25/h11,15-16,18-19,26H,5-10,12-14H2,1-4H3/b17-11+/t16-,18-,19+,21-/m1/s1.
What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol has a molecular weight of 360.55 g/mol, XLogP of 4.39, 7 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-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 163935555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).