(1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol

C26H39NO2 — CID 11176962

About (1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol

(1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol (PubChem CID 11176962) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol.

Molecular Properties

• Compound Name: (1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
• PubChem CID: 11176962
• Molecular Formula: C26H39NO2
• Molecular Weight: 397.60 g/mol
• Exact Mass: 397.30
• IUPAC Name: (1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
• SMILES: C=C1CCC2[C@@H](CNCc3ccccc3)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@@]12C
• InChI: InChI=1S/C26H39NO2/c1-18-9-10-22-21(17-27-16-19-7-5-4-6-8-19)23(12-14-25(18,22)2)26(3)13-11-20(28)15-24(26)29/h4-8,20-24,27-29H,1,9-17H2,2-3H3/t20-,21+,22?,23?,24-,25-,26+/m0/s1
• InChIKey: BCDGKWDGXXICNE-ZIPRBDFTSA-N
• XLogP: 4.69
• TPSA: 52.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.60
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?

The IUPAC name of (1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol (CID 11176962) is (1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol.

What is the SMILES notation for (1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?

The canonical SMILES for (1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol is C=C1CCC2[C@@H](CNCc3ccccc3)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@@]12C.

What is the InChIKey of (1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?

The InChIKey is BCDGKWDGXXICNE-ZIPRBDFTSA-N. The full InChI is InChI=1S/C26H39NO2/c1-18-9-10-22-21(17-27-16-19-7-5-4-6-8-19)23(12-14-25(18,22)2)26(3)13-11-20(28)15-24(26)29/h4-8,20-24,27-29H,1,9-17H2,2-3H3/t20-,21+,22?,23?,24-,25-,26+/m0/s1.

What are the key properties of (1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?

(1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol has a molecular weight of 397.60 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol is sourced from PubChem (CID 11176962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).