(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]-2-methylheptan-2-ol

C27H40N4O — CID 163449613

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]-2-methylheptan-2-ol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnc(-c4ccccc4)n3)CCC[C@]12C
InChIInChI=1S/C27H40N4O/c1-20(10-8-17-26(2,3)32)23-14-15-24-21(13-9-18-27(23,24)4)16-19-31-29-25(28-30-31)22-11-6-5-7-12-22/h5-7,11-12,16,20,23-24,32H,8-10,13-15,17-19H2,1-4H3/b21-16+/t20-,23-,24+,27-/m1/s1
InChIKeyBMPXTBCGTQWLAY-VMGJGQMRSA-N
MW436.64 g/mol
LogP6.06
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]-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]-2-methylheptan-2-ol (PubChem CID 163449613) has the molecular formula C27H40N4O and a molecular weight of 436.64 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]-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]-2-methylheptan-2-ol
PubChem CID163449613
Molecular FormulaC27H40N4O
Molecular Weight436.64 g/mol
Exact Mass436.32
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]-2-methylheptan-2-ol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnc(-c4ccccc4)n3)CCC[C@]12C
InChIInChI=1S/C27H40N4O/c1-20(10-8-17-26(2,3)32)23-14-15-24-21(13-9-18-27(23,24)4)16-19-31-29-25(28-30-31)22-11-6-5-7-12-22/h5-7,11-12,16,20,23-24,32H,8-10,13-15,17-19H2,1-4H3/b21-16+/t20-,23-,24+,27-/m1/s1
InChIKeyBMPXTBCGTQWLAY-VMGJGQMRSA-N
XLogP6.06
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 56.06
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]-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]-2-methylheptan-2-ol (CID 163449613) 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]-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]-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]-2-methylheptan-2-ol is C[C@H](CCCC(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]-2-methylheptan-2-ol?
The InChIKey is BMPXTBCGTQWLAY-VMGJGQMRSA-N. The full InChI is InChI=1S/C27H40N4O/c1-20(10-8-17-26(2,3)32)23-14-15-24-21(13-9-18-27(23,24)4)16-19-31-29-25(28-30-31)22-11-6-5-7-12-22/h5-7,11-12,16,20,23-24,32H,8-10,13-15,17-19H2,1-4H3/b21-16+/t20-,23-,24+,27-/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]-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]-2-methylheptan-2-ol has a molecular weight of 436.64 g/mol, XLogP of 6.06, 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]-2-methylheptan-2-ol is sourced from PubChem (CID 163449613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).