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

C26H41NO — CID 163777270

IUPAC(6R)-6-[(1R,3aS,4E,7aR)-4-(2-anilinoethylidene)-7a-methyl-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/CNc3ccccc3)CCC[C@]12C
InChIInChI=1S/C26H41NO/c1-20(10-8-17-25(2,3)28)23-14-15-24-21(11-9-18-26(23,24)4)16-19-27-22-12-6-5-7-13-22/h5-7,12-13,16,20,23-24,27-28H,8-11,14-15,17-19H2,1-4H3/b21-16+/t20-,23-,24+,26-/m1/s1
InChIKeyMLNYPQWPWWQWRB-MIZNSZJGSA-N
MW383.62 g/mol
LogP6.82
Rot. Bonds8

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

(6R)-6-[(1R,3aS,4E,7aR)-4-(2-anilinoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (PubChem CID 163777270) has the molecular formula C26H41NO and a molecular weight of 383.62 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-4-(2-anilinoethylidene)-7a-methyl-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)-4-(2-anilinoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
PubChem CID163777270
Molecular FormulaC26H41NO
Molecular Weight383.62 g/mol
Exact Mass383.32
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-4-(2-anilinoethylidene)-7a-methyl-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/CNc3ccccc3)CCC[C@]12C
InChIInChI=1S/C26H41NO/c1-20(10-8-17-25(2,3)28)23-14-15-24-21(11-9-18-26(23,24)4)16-19-27-22-12-6-5-7-13-22/h5-7,12-13,16,20,23-24,27-28H,8-11,14-15,17-19H2,1-4H3/b21-16+/t20-,23-,24+,26-/m1/s1
InChIKeyMLNYPQWPWWQWRB-MIZNSZJGSA-N
XLogP6.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-4-(2-anilinoethylidene)-7a-methyl-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)-4-(2-anilinoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (CID 163777270) is (6R)-6-[(1R,3aS,4E,7aR)-4-(2-anilinoethylidene)-7a-methyl-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)-4-(2-anilinoethylidene)-7a-methyl-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)-4-(2-anilinoethylidene)-7a-methyl-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/CNc3ccccc3)CCC[C@]12C.
What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-4-(2-anilinoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The InChIKey is MLNYPQWPWWQWRB-MIZNSZJGSA-N. The full InChI is InChI=1S/C26H41NO/c1-20(10-8-17-25(2,3)28)23-14-15-24-21(11-9-18-26(23,24)4)16-19-27-22-12-6-5-7-13-22/h5-7,12-13,16,20,23-24,27-28H,8-11,14-15,17-19H2,1-4H3/b21-16+/t20-,23-,24+,26-/m1/s1.
What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-4-(2-anilinoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
(6R)-6-[(1R,3aS,4E,7aR)-4-(2-anilinoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol has a molecular weight of 383.62 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,3aS,4E,7aR)-4-(2-anilinoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 163777270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).