(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

C45H70O7S2Si2 — CID 135073932

IUPAC(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
SMILESC[C@@H](C[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)CCC(=O)C1(CC[C@H]2COC(C)(C)O2)SCCCS1
InChIInChI=1S/C45H70O7S2Si2/c1-33(38(46)23-24-41(47)45(53-27-18-28-54-45)26-25-34-31-48-44(8,9)51-34)29-39-40(52-55(10,11)42(2,3)4)30-35(50-39)32-49-56(43(5,6)7,36-19-14-12-15-20-36)37-21-16-13-17-22-37/h12-17,19-22,33-35,39-40H,18,23-32H2,1-11H3/t33-,34-,35+,39-,40-/m0/s1
InChIKeyHOOZLKHZJHTLPI-RVOULOBPSA-N
MW843.35 g/mol
LogP9.55
Rot. Bonds17

About (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

(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 (PubChem CID 135073932) has the molecular formula C45H70O7S2Si2 and a molecular weight of 843.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135073932
Molecular FormulaC45H70O7S2Si2
Molecular Weight843.35 g/mol
Exact Mass842.41
IUPAC Name(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
SMILESC[C@@H](C[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)CCC(=O)C1(CC[C@H]2COC(C)(C)O2)SCCCS1
InChIInChI=1S/C45H70O7S2Si2/c1-33(38(46)23-24-41(47)45(53-27-18-28-54-45)26-25-34-31-48-44(8,9)51-34)29-39-40(52-55(10,11)42(2,3)4)30-35(50-39)32-49-56(43(5,6)7,36-19-14-12-15-20-36)37-21-16-13-17-22-37/h12-17,19-22,33-35,39-40H,18,23-32H2,1-11H3/t33-,34-,35+,39-,40-/m0/s1
InChIKeyHOOZLKHZJHTLPI-RVOULOBPSA-N
XLogP9.55
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.35
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

3-[2-[(2R)-1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
CID 11216757
(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione
CID 135073931
3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
CID 11158804
2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 11170030
2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde
CID 11341483
(2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one
CID 11585534
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](C[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)CCC(=O)C1(CC[C@H]2COC(C)(C)O2)SCCCS1.
What is the InChIKey of (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?
The InChIKey is HOOZLKHZJHTLPI-RVOULOBPSA-N. The full InChI is InChI=1S/C45H70O7S2Si2/c1-33(38(46)23-24-41(47)45(53-27-18-28-54-45)26-25-34-31-48-44(8,9)51-34)29-39-40(52-55(10,11)42(2,3)4)30-35(50-39)32-49-56(43(5,6)7,36-19-14-12-15-20-36)37-21-16-13-17-22-37/h12-17,19-22,33-35,39-40H,18,23-32H2,1-11H3/t33-,34-,35+,39-,40-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 843.35 g/mol, XLogP of 9.55, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135073932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).