(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one

C25H52O6Si2 — CID 11214287

IUPAC(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one
SMILESCC(C)CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O6Si2/c1-17(2)15-18(26)21(31-33(13,14)24(6,7)8)20(27)22-19(29-25(9,10)30-22)16-28-32(11,12)23(3,4)5/h17,19-22,27H,15-16H2,1-14H3/t19-,20-,21-,22-/m1/s1
InChIKeySMKZCXPKSJMPEC-GXRSIYKFSA-N
MW504.86 g/mol
LogP5.89
Rot. Bonds10

About (1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one

(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one (PubChem CID 11214287) has the molecular formula C25H52O6Si2 and a molecular weight of 504.86 g/mol. Its IUPAC name is (1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one.

Molecular Properties

Compound Name(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one
PubChem CID11214287
Molecular FormulaC25H52O6Si2
Molecular Weight504.86 g/mol
Exact Mass504.33
IUPAC Name(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one
SMILESCC(C)CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O6Si2/c1-17(2)15-18(26)21(31-33(13,14)24(6,7)8)20(27)22-19(29-25(9,10)30-22)16-28-32(11,12)23(3,4)5/h17,19-22,27H,15-16H2,1-14H3/t19-,20-,21-,22-/m1/s1
InChIKeySMKZCXPKSJMPEC-GXRSIYKFSA-N
XLogP5.89
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.86
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one?
The IUPAC name of (1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one (CID 11214287) is (1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one.
What is the SMILES notation for (1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one?
The canonical SMILES for (1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one is CC(C)CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one?
The InChIKey is SMKZCXPKSJMPEC-GXRSIYKFSA-N. The full InChI is InChI=1S/C25H52O6Si2/c1-17(2)15-18(26)21(31-33(13,14)24(6,7)8)20(27)22-19(29-25(9,10)30-22)16-28-32(11,12)23(3,4)5/h17,19-22,27H,15-16H2,1-14H3/t19-,20-,21-,22-/m1/s1.
What are the key properties of (1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one?
(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one has a molecular weight of 504.86 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one is sourced from PubChem (CID 11214287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).