(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol

C33H44O3S2Si — CID 11813902

IUPAC(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol
SMILESCC(C)(C)[Si](O[C@@H](CCOCc1ccccc1)C[C@H](O)CC1SCCCS1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H44O3S2Si/c1-33(2,3)39(30-16-9-5-10-17-30,31-18-11-6-12-19-31)36-29(20-21-35-26-27-14-7-4-8-15-27)24-28(34)25-32-37-22-13-23-38-32/h4-12,14-19,28-29,32,34H,13,20-26H2,1-3H3/t28-,29-/m0/s1
InChIKeyONQDWCDDXKFRFM-VMPREFPWSA-N
MW580.93 g/mol
LogP6.88
Rot. Bonds13

About (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol

(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol (PubChem CID 11813902) has the molecular formula C33H44O3S2Si and a molecular weight of 580.93 g/mol. Its IUPAC name is (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol.

Molecular Properties

Compound Name(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol
PubChem CID11813902
Molecular FormulaC33H44O3S2Si
Molecular Weight580.93 g/mol
Exact Mass580.25
IUPAC Name(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol
SMILESCC(C)(C)[Si](O[C@@H](CCOCc1ccccc1)C[C@H](O)CC1SCCCS1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H44O3S2Si/c1-33(2,3)39(30-16-9-5-10-17-30,31-18-11-6-12-19-31)36-29(20-21-35-26-27-14-7-4-8-15-27)24-28(34)25-32-37-22-13-23-38-32/h4-12,14-19,28-29,32,34H,13,20-26H2,1-3H3/t28-,29-/m0/s1
InChIKeyONQDWCDDXKFRFM-VMPREFPWSA-N
XLogP6.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.93
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol?
The IUPAC name of (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol (CID 11813902) is (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol.
What is the SMILES notation for (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol?
The canonical SMILES for (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol is CC(C)(C)[Si](O[C@@H](CCOCc1ccccc1)C[C@H](O)CC1SCCCS1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol?
The InChIKey is ONQDWCDDXKFRFM-VMPREFPWSA-N. The full InChI is InChI=1S/C33H44O3S2Si/c1-33(2,3)39(30-16-9-5-10-17-30,31-18-11-6-12-19-31)36-29(20-21-35-26-27-14-7-4-8-15-27)24-28(34)25-32-37-22-13-23-38-32/h4-12,14-19,28-29,32,34H,13,20-26H2,1-3H3/t28-,29-/m0/s1.
What are the key properties of (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol?
(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol has a molecular weight of 580.93 g/mol, XLogP of 6.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol is sourced from PubChem (CID 11813902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).