4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol

C26H37NO2 — CID 66838195

About 4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol

4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol (PubChem CID 66838195) has the molecular formula C26H37NO2 and a molecular weight of 395.59 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol
• PubChem CID: 66838195
• Molecular Formula: C26H37NO2
• Molecular Weight: 395.59 g/mol
• Exact Mass: 395.28
• IUPAC Name: 4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol
• SMILES: C=C1CCC2C(CO)C(C3(C)CCC(O)CC3C=Cc3cccnc3)CCC12C
• InChI: InChI=1S/C26H37NO2/c1-18-6-9-23-22(17-28)24(11-13-25(18,23)2)26(3)12-10-21(29)15-20(26)8-7-19-5-4-14-27-16-19/h4-5,7-8,14,16,20-24,28-29H,1,6,9-13,15,17H2,2-3H3
• InChIKey: VVDRAWQLONDABJ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
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 4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol?

The IUPAC name of 4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol (CID 66838195) is 4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol.

What is the SMILES notation for 4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol?

The canonical SMILES for 4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol is C=C1CCC2C(CO)C(C3(C)CCC(O)CC3C=Cc3cccnc3)CCC12C.

What is the InChIKey of 4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol?

The InChIKey is VVDRAWQLONDABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO2/c1-18-6-9-23-22(17-28)24(11-13-25(18,23)2)26(3)12-10-21(29)15-20(26)8-7-19-5-4-14-27-16-19/h4-5,7-8,14,16,20-24,28-29H,1,6,9-13,15,17H2,2-3H3.

What are the key properties of 4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol?

4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol has a molecular weight of 395.59 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol is sourced from PubChem (CID 66838195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).