(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol

C25H52O4Si2 — CID 10457543

IUPAC(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol
SMILESCCCCCCC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(C)O
InChIInChI=1S/C25H52O4Si2/c1-13-14-15-16-17-18-19-21(28-30(9,10)24(3,4)5)23(22(27)20(2)26)29-31(11,12)25(6,7)8/h20-23,26-27H,13-17H2,1-12H3/t20?,21-,22?,23+/m0/s1
InChIKeyAODQDTWGSQWBCL-NFJGTOLLSA-N
MW472.86 g/mol
LogP6.48
Rot. Bonds11

About (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol

(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol (PubChem CID 10457543) has the molecular formula C25H52O4Si2 and a molecular weight of 472.86 g/mol. Its IUPAC name is (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol.

Molecular Properties

Compound Name(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol
PubChem CID10457543
Molecular FormulaC25H52O4Si2
Molecular Weight472.86 g/mol
Exact Mass472.34
IUPAC Name(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol
SMILESCCCCCCC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(C)O
InChIInChI=1S/C25H52O4Si2/c1-13-14-15-16-17-18-19-21(28-30(9,10)24(3,4)5)23(22(27)20(2)26)29-31(11,12)25(6,7)8/h20-23,26-27H,13-17H2,1-12H3/t20?,21-,22?,23+/m0/s1
InChIKeyAODQDTWGSQWBCL-NFJGTOLLSA-N
XLogP6.48
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.86
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol
CID 11305351
(2R,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-ol
CID 11360351
(5r,6r)-1,6-Di-t-butyldimethylsiloxy-5-hydroxyheptadec-2-yne
CID 129776450
(4S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,9-diethoxynona-1,8-diyne-4,6-diol
CID 134872461
5-Tri(propan-2-yl)silyl-2-tri(propan-2-yl)silylperoxypent-4-yne-1,3-diol
CID 134928395
(3R,4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilylhex-1-yn-3-ol
CID 134930779
(3S,4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilylhex-1-yn-3-ol
CID 134930780
(2S,4S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentane-2,4-diol
CID 135016182
(2R,5S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]undec-6-yn-5-ol
CID 135019170
(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol
CID 135022963
(2R,3R,4R,5R)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]hexane-2,3,4,5-tetrol
CID 11486689
(3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-2-ol
CID 11759848

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol?
The IUPAC name of (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol (CID 10457543) is (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol.
What is the SMILES notation for (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol?
The canonical SMILES for (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol is CCCCCCC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(C)O.
What is the InChIKey of (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol?
The InChIKey is AODQDTWGSQWBCL-NFJGTOLLSA-N. The full InChI is InChI=1S/C25H52O4Si2/c1-13-14-15-16-17-18-19-21(28-30(9,10)24(3,4)5)23(22(27)20(2)26)29-31(11,12)25(6,7)8/h20-23,26-27H,13-17H2,1-12H3/t20?,21-,22?,23+/m0/s1.
What are the key properties of (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol?
(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol has a molecular weight of 472.86 g/mol, XLogP of 6.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol is sourced from PubChem (CID 10457543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).