trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C29H44O3 — CID 58753150

About trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 58753150) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 58753150
• Molecular Formula: C29H44O3
• Molecular Weight: 440.67 g/mol
• Exact Mass: 440.33
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)C(C(C)C#CCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C29H44O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h12-13,20,24-27,30-32H,4,6-7,9,11,14-19H2,1-3,5H3/b22-12+,23-13-/t20?,24-,25?,26+,27+,28-/m1/s1
• InChIKey: KRSRSAUITIENKH-QIWQANJTSA-N
• XLogP: 5.71
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 58753150) is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)C(C(C)C#CCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is KRSRSAUITIENKH-QIWQANJTSA-N. The full InChI is InChI=1S/C29H44O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h12-13,20,24-27,30-32H,4,6-7,9,11,14-19H2,1-3,5H3/b22-12+,23-13-/t20?,24-,25?,26+,27+,28-/m1/s1.

What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 440.67 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 58753150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).