(1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol

C27H50O7Si2 — CID 138985048

About (1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol

(1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol (PubChem CID 138985048) has the molecular formula C27H50O7Si2 and a molecular weight of 542.86 g/mol. Its IUPAC name is (1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol.

Molecular Properties

• Compound Name: (1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol
• PubChem CID: 138985048
• Molecular Formula: C27H50O7Si2
• Molecular Weight: 542.86 g/mol
• Exact Mass: 542.31
• IUPAC Name: (1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol
• SMILES: COCO[C@H](/C=C/[C@H](C)CC1OCCO1)[C@@H]1O[C@@H]([C@H](O)C#C[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H50O7Si2/c1-20(17-25-30-14-15-31-25)11-12-22(32-19-29-5)26-24(34-36(9,10)27(2,3)4)18-23(33-26)21(28)13-16-35(6,7)8/h11-12,20-26,28H,14-15,17-19H2,1-10H3/b12-11+/t20-,21+,22+,23+,24-,26-/m0/s1
• InChIKey: DUBASQJCGDIQRO-PGLPAKHTSA-N
• XLogP: 4.72
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.86
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol?

The IUPAC name of (1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol (CID 138985048) is (1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol.

What is the SMILES notation for (1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol?

The canonical SMILES for (1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol is COCO[C@H](/C=C/[C@H](C)CC1OCCO1)[C@@H]1O[C@@H]([C@H](O)C#C[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol?

The InChIKey is DUBASQJCGDIQRO-PGLPAKHTSA-N. The full InChI is InChI=1S/C27H50O7Si2/c1-20(17-25-30-14-15-31-25)11-12-22(32-19-29-5)26-24(34-36(9,10)27(2,3)4)18-23(33-26)21(28)13-16-35(6,7)8/h11-12,20-26,28H,14-15,17-19H2,1-10H3/b12-11+/t20-,21+,22+,23+,24-,26-/m0/s1.

What are the key properties of (1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol?

(1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol has a molecular weight of 542.86 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol is sourced from PubChem (CID 138985048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).