(1Z,4S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R)-2-ethynylcyclopropyl]-5,5-dimethylnona-1,7-dien-4-ol

C22H38O2Si — CID 156686182

About (1Z,4S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R)-2-ethynylcyclopropyl]-5,5-dimethylnona-1,7-dien-4-ol

(1Z,4S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R)-2-ethynylcyclopropyl]-5,5-dimethylnona-1,7-dien-4-ol (PubChem CID 156686182) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is (1Z,4S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R)-2-ethynylcyclopropyl]-5,5-dimethylnona-1,7-dien-4-ol.

Molecular Properties

• Compound Name: (1Z,4S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R)-2-ethynylcyclopropyl]-5,5-dimethylnona-1,7-dien-4-ol
• PubChem CID: 156686182
• Molecular Formula: C22H38O2Si
• Molecular Weight: 362.63 g/mol
• Exact Mass: 362.26
• IUPAC Name: (1Z,4S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R)-2-ethynylcyclopropyl]-5,5-dimethylnona-1,7-dien-4-ol
• SMILES: C#C[C@@H]1C[C@@H]1/C=C\C[C@H](O)C(C)(C)C(/C=C/C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H38O2Si/c1-10-13-20(24-25(8,9)21(3,4)5)22(6,7)19(23)15-12-14-18-16-17(18)11-2/h2,10,12-14,17-20,23H,15-16H2,1,3-9H3/b13-10+,14-12-/t17-,18+,19+,20?/m1/s1
• InChIKey: OMSOUHFXDKYPGP-QTICJSOVSA-N
• XLogP: 5.56
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.63
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,4S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R)-2-ethynylcyclopropyl]-5,5-dimethylnona-1,7-dien-4-ol?

The IUPAC name of (1Z,4S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R)-2-ethynylcyclopropyl]-5,5-dimethylnona-1,7-dien-4-ol (CID 156686182) is (1Z,4S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R)-2-ethynylcyclopropyl]-5,5-dimethylnona-1,7-dien-4-ol.

What is the SMILES notation for (1Z,4S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R)-2-ethynylcyclopropyl]-5,5-dimethylnona-1,7-dien-4-ol?

The canonical SMILES for (1Z,4S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R)-2-ethynylcyclopropyl]-5,5-dimethylnona-1,7-dien-4-ol is C#C[C@@H]1C[C@@H]1/C=C\C[C@H](O)C(C)(C)C(/C=C/C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (1Z,4S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R)-2-ethynylcyclopropyl]-5,5-dimethylnona-1,7-dien-4-ol?

The InChIKey is OMSOUHFXDKYPGP-QTICJSOVSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-10-13-20(24-25(8,9)21(3,4)5)22(6,7)19(23)15-12-14-18-16-17(18)11-2/h2,10,12-14,17-20,23H,15-16H2,1,3-9H3/b13-10+,14-12-/t17-,18+,19+,20?/m1/s1.

What are the key properties of (1Z,4S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R)-2-ethynylcyclopropyl]-5,5-dimethylnona-1,7-dien-4-ol?

(1Z,4S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R)-2-ethynylcyclopropyl]-5,5-dimethylnona-1,7-dien-4-ol has a molecular weight of 362.63 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,4S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R)-2-ethynylcyclopropyl]-5,5-dimethylnona-1,7-dien-4-ol is sourced from PubChem (CID 156686182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).