(4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one

C35H52O5S2Si — CID 11966686

IUPAC(4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@@H](O)CC(=O)CC1(C(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1
InChIInChI=1S/C35H52O5S2Si/c1-26-31(40-34(7,8)39-26)23-27(36)22-28(37)24-35(41-20-15-21-42-35)33(5,6)25-38-43(32(2,3)4,29-16-11-9-12-17-29)30-18-13-10-14-19-30/h9-14,16-19,26-27,31,36H,15,20-25H2,1-8H3/t26-,27+,31-/m1/s1
InChIKeyOHHCTMODIROFMY-FMVCKAMOSA-N
MW645.02 g/mol
LogP6.80
Rot. Bonds12

About (4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one

(4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one (PubChem CID 11966686) has the molecular formula C35H52O5S2Si and a molecular weight of 645.02 g/mol. Its IUPAC name is (4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one.

Molecular Properties

Compound Name(4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one
PubChem CID11966686
Molecular FormulaC35H52O5S2Si
Molecular Weight645.02 g/mol
Exact Mass644.30
IUPAC Name(4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@@H](O)CC(=O)CC1(C(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1
InChIInChI=1S/C35H52O5S2Si/c1-26-31(40-34(7,8)39-26)23-27(36)22-28(37)24-35(41-20-15-21-42-35)33(5,6)25-38-43(32(2,3)4,29-16-11-9-12-17-29)30-18-13-10-14-19-30/h9-14,16-19,26-27,31,36H,15,20-25H2,1-8H3/t26-,27+,31-/m1/s1
InChIKeyOHHCTMODIROFMY-FMVCKAMOSA-N
XLogP6.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.02
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one with MolForge

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Related Compounds

(5S)-6-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione
CID 135073932
[(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate
CID 10963775
(6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
CID 11104413
(2R,6S,8S,9S,10S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-one
CID 11607658
methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate
CID 16079533
S-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate
CID 71659027
[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate
CID 101883419
(5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione
CID 102378657
(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one
CID 177384277

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one?
The IUPAC name of (4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one (CID 11966686) is (4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one.
What is the SMILES notation for (4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one?
The canonical SMILES for (4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one is C[C@H]1OC(C)(C)O[C@@H]1C[C@@H](O)CC(=O)CC1(C(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1.
What is the InChIKey of (4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one?
The InChIKey is OHHCTMODIROFMY-FMVCKAMOSA-N. The full InChI is InChI=1S/C35H52O5S2Si/c1-26-31(40-34(7,8)39-26)23-27(36)22-28(37)24-35(41-20-15-21-42-35)33(5,6)25-38-43(32(2,3)4,29-16-11-9-12-17-29)30-18-13-10-14-19-30/h9-14,16-19,26-27,31,36H,15,20-25H2,1-8H3/t26-,27+,31-/m1/s1.
What are the key properties of (4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one?
(4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one has a molecular weight of 645.02 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one is sourced from PubChem (CID 11966686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).