(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol

C25H52O5Si2 — CID 101244412

IUPAC(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol
SMILESC=C(C)[C@H](C1OCCO1)[C@@H](O)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O5Si2/c1-17(2)22(24-27-14-15-28-24)23(26)21(30-31(12,13)25(9,10)11)16-29-32(18(3)4,19(5)6)20(7)8/h18-24,26H,1,14-16H2,2-13H3/t21-,22+,23+/m1/s1
InChIKeyYZOPUFGAZDAZNH-VJBWXMMDSA-N
MW488.86 g/mol
LogP6.49
Rot. Bonds12

About (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol

(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol (PubChem CID 101244412) has the molecular formula C25H52O5Si2 and a molecular weight of 488.86 g/mol. Its IUPAC name is (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol
PubChem CID101244412
Molecular FormulaC25H52O5Si2
Molecular Weight488.86 g/mol
Exact Mass488.34
IUPAC Name(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol
SMILESC=C(C)[C@H](C1OCCO1)[C@@H](O)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O5Si2/c1-17(2)22(24-27-14-15-28-24)23(26)21(30-31(12,13)25(9,10)11)16-29-32(18(3)4,19(5)6)20(7)8/h18-24,26H,1,14-16H2,2-13H3/t21-,22+,23+/m1/s1
InChIKeyYZOPUFGAZDAZNH-VJBWXMMDSA-N
XLogP6.49
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.86
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol?
The IUPAC name of (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol (CID 101244412) is (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol.
What is the SMILES notation for (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol?
The canonical SMILES for (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol is C=C(C)[C@H](C1OCCO1)[C@@H](O)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol?
The InChIKey is YZOPUFGAZDAZNH-VJBWXMMDSA-N. The full InChI is InChI=1S/C25H52O5Si2/c1-17(2)22(24-27-14-15-28-24)23(26)21(30-31(12,13)25(9,10)11)16-29-32(18(3)4,19(5)6)20(7)8/h18-24,26H,1,14-16H2,2-13H3/t21-,22+,23+/m1/s1.
What are the key properties of (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol?
(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol has a molecular weight of 488.86 g/mol, XLogP of 6.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol is sourced from PubChem (CID 101244412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).