6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol

C24H42O4Si — CID 11596992

About 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol

6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol (PubChem CID 11596992) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol.

Molecular Properties

• Compound Name: 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol
• PubChem CID: 11596992
• Molecular Formula: C24H42O4Si
• Molecular Weight: 422.68 g/mol
• Exact Mass: 422.29
• IUPAC Name: 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol
• SMILES: C=C(C)[C@@H]1CC=C(C)[C@H](OCOC)[C@H]1CC(O)C#CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H42O4Si/c1-18(2)21-14-13-19(3)23(27-17-26-7)22(21)16-20(25)12-10-11-15-28-29(8,9)24(4,5)6/h13,20-23,25H,1,11,14-17H2,2-9H3/t20?,21-,22-,23-/m0/s1
• InChIKey: LXZIHVXBTXHPEM-KVROEHFOSA-N
• XLogP: 5.30
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol?

The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol (CID 11596992) is 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol.

What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol?

The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol is C=C(C)[C@@H]1CC=C(C)[C@H](OCOC)[C@H]1CC(O)C#CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol?

The InChIKey is LXZIHVXBTXHPEM-KVROEHFOSA-N. The full InChI is InChI=1S/C24H42O4Si/c1-18(2)21-14-13-19(3)23(27-17-26-7)22(21)16-20(25)12-10-11-15-28-29(8,9)24(4,5)6/h13,20-23,25H,1,11,14-17H2,2-9H3/t20?,21-,22-,23-/m0/s1.

What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol?

6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol has a molecular weight of 422.68 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol is sourced from PubChem (CID 11596992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).