[(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane

C26H42O5SSi — CID 11103057

IUPAC[(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane
SMILESCO[C@@H](C#C[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]([C@@H](C)CS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C26H42O5SSi/c1-19(18-32(27,28)21-14-12-11-13-15-21)23-20(2)24(31-26(6,7)30-23)22(29-8)16-17-33(9,10)25(3,4)5/h11-15,19-20,22-24H,18H2,1-10H3/t19-,20+,22-,23-,24-/m0/s1
InChIKeyYBLOUPXUAWDVSK-IOXZRWQCSA-N
MW494.77 g/mol
LogP5.32
Rot. Bonds6

About [(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane

[(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane (PubChem CID 11103057) has the molecular formula C26H42O5SSi and a molecular weight of 494.77 g/mol. Its IUPAC name is [(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane
PubChem CID11103057
Molecular FormulaC26H42O5SSi
Molecular Weight494.77 g/mol
Exact Mass494.25
IUPAC Name[(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane
SMILESCO[C@@H](C#C[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]([C@@H](C)CS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C26H42O5SSi/c1-19(18-32(27,28)21-14-12-11-13-15-21)23-20(2)24(31-26(6,7)30-23)22(29-8)16-17-33(9,10)25(3,4)5/h11-15,19-20,22-24H,18H2,1-10H3/t19-,20+,22-,23-,24-/m0/s1
InChIKeyYBLOUPXUAWDVSK-IOXZRWQCSA-N
XLogP5.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.77
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

TBDMS(-3)[TBDMS(-4)][TBDMS(-6)]2-deoxy-D-araHex(a)-Bes
CID 134878493
[(2S,3S)-5-(benzenesulfonyl)-2-(methoxymethoxy)-3-methylpentoxy]-tert-butyl-dimethylsilane
CID 134878980
TBDMS(-3)[Et(-4)][TBDMS(-6)]2-deoxy-D-araHex(b)-Bes
CID 134882863
TBDMS(-3)[TBDMS(-4)][TBDMS(-6)]2-deoxy-D-araHex-Bes
CID 134882885
[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134936858
[(2R,3R,4R,6R)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-deuteriooxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134937451
[(2R,3R,4R,6S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-deuteriooxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134937815
2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane
CID 134970403
[(1R,2S,4R)-5-(benzenesulfonyl)-1-(methoxymethoxy)-4-methyl-1-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]oxy-tert-butyl-dimethylsilane
CID 71490041
Phenyl 9-[2-(trimethylsilyl)ethyl]-1,4-dioxaspiro[4.5]dec-7-en-8-yl sulfone
CID 13213660
[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58077731
[(2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
CID 140807464

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane?
The IUPAC name of [(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane (CID 11103057) is [(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane?
The canonical SMILES for [(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane is CO[C@@H](C#C[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]([C@@H](C)CS(=O)(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of [(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane?
The InChIKey is YBLOUPXUAWDVSK-IOXZRWQCSA-N. The full InChI is InChI=1S/C26H42O5SSi/c1-19(18-32(27,28)21-14-12-11-13-15-21)23-20(2)24(31-26(6,7)30-23)22(29-8)16-17-33(9,10)25(3,4)5/h11-15,19-20,22-24H,18H2,1-10H3/t19-,20+,22-,23-,24-/m0/s1.
What are the key properties of [(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane?
[(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane has a molecular weight of 494.77 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane is sourced from PubChem (CID 11103057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).