(2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol

C31H48O5S2Si — CID 135069075

IUPAC(2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol
SMILESCOc1cc(C[C@@H](CC2(C[C@H](C)O)SCCCS2)O[Si](C)(C)C(C)(C)C)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C31H48O5S2Si/c1-23(32)20-31(37-15-12-16-38-31)21-26(36-39(7,8)30(2,3)4)17-25-18-27(33-5)29(28(19-25)34-6)35-22-24-13-10-9-11-14-24/h9-11,13-14,18-19,23,26,32H,12,15-17,20-22H2,1-8H3/t23-,26-/m0/s1
InChIKeyGCLUDJSUSNHSSF-OZXSUGGESA-N
MW592.94 g/mol
LogP7.94
Rot. Bonds13

About (2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol

(2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol (PubChem CID 135069075) has the molecular formula C31H48O5S2Si and a molecular weight of 592.94 g/mol. Its IUPAC name is (2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol
PubChem CID135069075
Molecular FormulaC31H48O5S2Si
Molecular Weight592.94 g/mol
Exact Mass592.27
IUPAC Name(2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol
SMILESCOc1cc(C[C@@H](CC2(C[C@H](C)O)SCCCS2)O[Si](C)(C)C(C)(C)C)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C31H48O5S2Si/c1-23(32)20-31(37-15-12-16-38-31)21-26(36-39(7,8)30(2,3)4)17-25-18-27(33-5)29(28(19-25)34-6)35-22-24-13-10-9-11-14-24/h9-11,13-14,18-19,23,26,32H,12,15-17,20-22H2,1-8H3/t23-,26-/m0/s1
InChIKeyGCLUDJSUSNHSSF-OZXSUGGESA-N
XLogP7.94
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.94
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
CID 10344396
(1R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
CID 44282279
1-[4-[5-(2-Hydroxypropyl)-2,3-dimethoxyphenoxy]-3-methoxyphenyl]propan-2-ol
CID 155529486
1-[4-[2-(2-Hydroxypropoxy)-5-(2-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-2-ol
CID 162663426
3-[4-[2-(3-Hydroxypropoxy)-5-(3-hydroxypropyl)-3-methoxyphenoxy]-3-methoxyphenyl]propan-1-ol
CID 162667497
2-[2-Hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol
CID 171355370
2-(4-Fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane
CID 138973395
(3,5-Dimethoxyphenyl)(2-phenyl-1,3-dithian-2-yl)methanol
CID 10926553
2-(3,4-Dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dithiane
CID 44314553
2-(4-Allyl-2,6-dimethoxy-phenoxy)-1-(3,4,5-trimethoxy-phenyl)-propan-1-ol, TMS
CID 6430955
1-(3,5-Dimethoxy-4-phenylmethoxyphenyl)propan-2-ol
CID 132251788
(2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]-1,3-dithian-2-yl]-4-[(3,4-dimethoxyphenyl)methoxy]butan-2-ol
CID 10908404

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol (CID 135069075) is (2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol is COc1cc(C[C@@H](CC2(C[C@H](C)O)SCCCS2)O[Si](C)(C)C(C)(C)C)cc(OC)c1OCc1ccccc1.
What is the InChIKey of (2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol?
The InChIKey is GCLUDJSUSNHSSF-OZXSUGGESA-N. The full InChI is InChI=1S/C31H48O5S2Si/c1-23(32)20-31(37-15-12-16-38-31)21-26(36-39(7,8)30(2,3)4)17-25-18-27(33-5)29(28(19-25)34-6)35-22-24-13-10-9-11-14-24/h9-11,13-14,18-19,23,26,32H,12,15-17,20-22H2,1-8H3/t23-,26-/m0/s1.
What are the key properties of (2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol?
(2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol has a molecular weight of 592.94 g/mol, XLogP of 7.94, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)propyl]-1,3-dithian-2-yl]propan-2-ol is sourced from PubChem (CID 135069075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).