5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

C31H44O2S — CID 75291282

About 5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 75291282) has the molecular formula C31H44O2S and a molecular weight of 480.76 g/mol. Its IUPAC name is 5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: 5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• PubChem CID: 75291282
• Molecular Formula: C31H44O2S
• Molecular Weight: 480.76 g/mol
• Exact Mass: 480.31
• IUPAC Name: 5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• SMILES: C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)CSc2cccc(C(C)C)c2)CC1O
• InChI: InChI=1S/C31H44O2S/c1-20(2)25-8-6-10-26(18-25)34-19-21(3)27-13-14-28-24(9-7-15-31(27,28)5)12-11-23-16-29(32)22(4)30(33)17-23/h6,8,10-12,18,20-21,27-30,32-33H,4,7,9,13-17,19H2,1-3,5H3
• InChIKey: CCXQZEJTPZPFSG-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.76
LogP ≤ 5	7.68
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 5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The IUPAC name of 5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 75291282) is 5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for 5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The canonical SMILES for 5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)CSc2cccc(C(C)C)c2)CC1O.

What is the InChIKey of 5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The InChIKey is CCXQZEJTPZPFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O2S/c1-20(2)25-8-6-10-26(18-25)34-19-21(3)27-13-14-28-24(9-7-15-31(27,28)5)12-11-23-16-29(32)22(4)30(33)17-23/h6,8,10-12,18,20-21,27-30,32-33H,4,7,9,13-17,19H2,1-3,5H3.

What are the key properties of 5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 480.76 g/mol, XLogP of 7.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 75291282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).