ditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane

C27H46OS2Si — CID 11027228

IUPACditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane
SMILESC=C(CCC1SCCCS1)[C@@H](O[Si](C)(C(C)(C)C)C(C)(C)C)[C@H](C)Cc1ccccc1
InChIInChI=1S/C27H46OS2Si/c1-21(16-17-24-29-18-13-19-30-24)25(22(2)20-23-14-11-10-12-15-23)28-31(9,26(3,4)5)27(6,7)8/h10-12,14-15,22,24-25H,1,13,16-20H2,2-9H3/t22-,25-/m1/s1
InChIKeyHFKVCOQJHGRDTQ-RCZVLFRGSA-N
MW478.88 g/mol
LogP8.96
Rot. Bonds9

About ditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane

ditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane (PubChem CID 11027228) has the molecular formula C27H46OS2Si and a molecular weight of 478.88 g/mol. Its IUPAC name is ditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane.

Molecular Properties

Compound Nameditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane
PubChem CID11027228
Molecular FormulaC27H46OS2Si
Molecular Weight478.88 g/mol
Exact Mass478.28
IUPAC Nameditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane
SMILESC=C(CCC1SCCCS1)[C@@H](O[Si](C)(C(C)(C)C)C(C)(C)C)[C@H](C)Cc1ccccc1
InChIInChI=1S/C27H46OS2Si/c1-21(16-17-24-29-18-13-19-30-24)25(22(2)20-23-14-11-10-12-15-23)28-31(9,26(3,4)5)27(6,7)8/h10-12,14-15,22,24-25H,1,13,16-20H2,2-9H3/t22-,25-/m1/s1
InChIKeyHFKVCOQJHGRDTQ-RCZVLFRGSA-N
XLogP8.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.88
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane?
The IUPAC name of ditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane (CID 11027228) is ditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane.
What is the SMILES notation for ditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane?
The canonical SMILES for ditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane is C=C(CCC1SCCCS1)[C@@H](O[Si](C)(C(C)(C)C)C(C)(C)C)[C@H](C)Cc1ccccc1.
What is the InChIKey of ditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane?
The InChIKey is HFKVCOQJHGRDTQ-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H46OS2Si/c1-21(16-17-24-29-18-13-19-30-24)25(22(2)20-23-14-11-10-12-15-23)28-31(9,26(3,4)5)27(6,7)8/h10-12,14-15,22,24-25H,1,13,16-20H2,2-9H3/t22-,25-/m1/s1.
What are the key properties of ditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane?
ditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane has a molecular weight of 478.88 g/mol, XLogP of 8.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane is sourced from PubChem (CID 11027228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).