(E,3R)-5,5-dimethyl-1-[(1R,2R)-2-methyl-1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]hept-1-en-6-yn-3-ol

C23H42O2Si — CID 23643473

About (E,3R)-5,5-dimethyl-1-[(1R,2R)-2-methyl-1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]hept-1-en-6-yn-3-ol

(E,3R)-5,5-dimethyl-1-[(1R,2R)-2-methyl-1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]hept-1-en-6-yn-3-ol (PubChem CID 23643473) has the molecular formula C23H42O2Si and a molecular weight of 378.67 g/mol. Its IUPAC name is (E,3R)-5,5-dimethyl-1-[(1R,2R)-2-methyl-1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]hept-1-en-6-yn-3-ol.

Molecular Properties

• Compound Name: (E,3R)-5,5-dimethyl-1-[(1R,2R)-2-methyl-1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]hept-1-en-6-yn-3-ol
• PubChem CID: 23643473
• Molecular Formula: C23H42O2Si
• Molecular Weight: 378.67 g/mol
• Exact Mass: 378.30
• IUPAC Name: (E,3R)-5,5-dimethyl-1-[(1R,2R)-2-methyl-1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]hept-1-en-6-yn-3-ol
• SMILES: C#CC(C)(C)C[C@@H](O)/C=C/[C@@]1(CO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]1C
• InChI: InChI=1S/C23H42O2Si/c1-11-22(9,10)15-21(24)12-13-23(14-20(23)8)16-25-26(17(2)3,18(4)5)19(6)7/h1,12-13,17-21,24H,14-16H2,2-10H3/b13-12+/t20-,21+,23+/m1/s1
• InChIKey: KLIBEJMGKJOPIR-FHTSGJMESA-N
• XLogP: 6.17
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.67
LogP ≤ 5	6.17
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 (E,3R)-5,5-dimethyl-1-[(1R,2R)-2-methyl-1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]hept-1-en-6-yn-3-ol?

The IUPAC name of (E,3R)-5,5-dimethyl-1-[(1R,2R)-2-methyl-1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]hept-1-en-6-yn-3-ol (CID 23643473) is (E,3R)-5,5-dimethyl-1-[(1R,2R)-2-methyl-1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]hept-1-en-6-yn-3-ol.

What is the SMILES notation for (E,3R)-5,5-dimethyl-1-[(1R,2R)-2-methyl-1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]hept-1-en-6-yn-3-ol?

The canonical SMILES for (E,3R)-5,5-dimethyl-1-[(1R,2R)-2-methyl-1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]hept-1-en-6-yn-3-ol is C#CC(C)(C)C[C@@H](O)/C=C/[C@@]1(CO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]1C.

What is the InChIKey of (E,3R)-5,5-dimethyl-1-[(1R,2R)-2-methyl-1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]hept-1-en-6-yn-3-ol?

The InChIKey is KLIBEJMGKJOPIR-FHTSGJMESA-N. The full InChI is InChI=1S/C23H42O2Si/c1-11-22(9,10)15-21(24)12-13-23(14-20(23)8)16-25-26(17(2)3,18(4)5)19(6)7/h1,12-13,17-21,24H,14-16H2,2-10H3/b13-12+/t20-,21+,23+/m1/s1.

What are the key properties of (E,3R)-5,5-dimethyl-1-[(1R,2R)-2-methyl-1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]hept-1-en-6-yn-3-ol?

(E,3R)-5,5-dimethyl-1-[(1R,2R)-2-methyl-1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]hept-1-en-6-yn-3-ol has a molecular weight of 378.67 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R)-5,5-dimethyl-1-[(1R,2R)-2-methyl-1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]hept-1-en-6-yn-3-ol is sourced from PubChem (CID 23643473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).