(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol

C30H46O3S2Si — CID 134930050

IUPAC(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol
SMILESC[C@@H](CCCO)C1([C@@H](C)CC(CO)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCS1
InChIInChI=1S/C30H46O3S2Si/c1-24(13-12-18-31)30(34-19-20-35-30)25(2)21-26(22-32)23-33-36(29(3,4)5,27-14-8-6-9-15-27)28-16-10-7-11-17-28/h6-11,14-17,24-26,31-32H,12-13,18-23H2,1-5H3/t24-,25-,26?/m0/s1
InChIKeyHMHKEXYONNZMFA-NPGWBMRXSA-N
MW546.92 g/mol
LogP5.78
Rot. Bonds13

About (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol

(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol (PubChem CID 134930050) has the molecular formula C30H46O3S2Si and a molecular weight of 546.92 g/mol. Its IUPAC name is (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol.

Molecular Properties

Compound Name(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol
PubChem CID134930050
Molecular FormulaC30H46O3S2Si
Molecular Weight546.92 g/mol
Exact Mass546.27
IUPAC Name(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol
SMILESC[C@@H](CCCO)C1([C@@H](C)CC(CO)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCS1
InChIInChI=1S/C30H46O3S2Si/c1-24(13-12-18-31)30(34-19-20-35-30)25(2)21-26(22-32)23-33-36(29(3,4)5,27-14-8-6-9-15-27)28-16-10-7-11-17-28/h6-11,14-17,24-26,31-32H,12-13,18-23H2,1-5H3/t24-,25-,26?/m0/s1
InChIKeyHMHKEXYONNZMFA-NPGWBMRXSA-N
XLogP5.78
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.92
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol
CID 11677043
4-[Tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol
CID 134906130
tert-butyl-[2-[(2S,3S,6R)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
CID 134936241
(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol
CID 139116864
(3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol
CID 101414683
5-O-(tert-butyldiphenylsilyl)-2,3-dideoxy-4-thioribofuranose
CID 54268469
1-(1-Hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol
CID 54539405
(2S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-ol
CID 66636131
2-(1-Hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol
CID 70580135
6-[2-[[Dimethyl-(3-methyl-1-phenylpentyl)silyl]oxy-methyl-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol
CID 153427677
1-[2-[Methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol
CID 158499918
3-[9-[Tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol
CID 164588443

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol?
The IUPAC name of (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol (CID 134930050) is (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol.
What is the SMILES notation for (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol?
The canonical SMILES for (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol is C[C@@H](CCCO)C1([C@@H](C)CC(CO)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCS1.
What is the InChIKey of (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol?
The InChIKey is HMHKEXYONNZMFA-NPGWBMRXSA-N. The full InChI is InChI=1S/C30H46O3S2Si/c1-24(13-12-18-31)30(34-19-20-35-30)25(2)21-26(22-32)23-33-36(29(3,4)5,27-14-8-6-9-15-27)28-16-10-7-11-17-28/h6-11,14-17,24-26,31-32H,12-13,18-23H2,1-5H3/t24-,25-,26?/m0/s1.
What are the key properties of (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol?
(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol has a molecular weight of 546.92 g/mol, XLogP of 5.78, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol is sourced from PubChem (CID 134930050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).