(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol

C21H40O4Si — CID 58304756

IUPAC(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol
SMILESCCC[C@@H]1OC(C)(C)O[C@@H]1C(O)C#C[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O4Si/c1-11-12-18-19(24-21(7,8)23-18)17(22)14-13-15(2)16(3)25-26(9,10)20(4,5)6/h15-19,22H,11-12H2,1-10H3/t15-,16+,17?,18+,19-/m1/s1
InChIKeyGPXYSABXZHVNAP-ROGNRFNYSA-N
MW384.63 g/mol
LogP4.72
Rot. Bonds6

About (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol

(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol (PubChem CID 58304756) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol.

Molecular Properties

Compound Name(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol
PubChem CID58304756
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol
SMILESCCC[C@@H]1OC(C)(C)O[C@@H]1C(O)C#C[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O4Si/c1-11-12-18-19(24-21(7,8)23-18)17(22)14-13-15(2)16(3)25-26(9,10)20(4,5)6/h15-19,22H,11-12H2,1-10H3/t15-,16+,17?,18+,19-/m1/s1
InChIKeyGPXYSABXZHVNAP-ROGNRFNYSA-N
XLogP4.72
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.63
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol?
The IUPAC name of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol (CID 58304756) is (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol.
What is the SMILES notation for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol?
The canonical SMILES for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol is CCC[C@@H]1OC(C)(C)O[C@@H]1C(O)C#C[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol?
The InChIKey is GPXYSABXZHVNAP-ROGNRFNYSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-11-12-18-19(24-21(7,8)23-18)17(22)14-13-15(2)16(3)25-26(9,10)20(4,5)6/h15-19,22H,11-12H2,1-10H3/t15-,16+,17?,18+,19-/m1/s1.
What are the key properties of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol?
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol has a molecular weight of 384.63 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol is sourced from PubChem (CID 58304756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).