(1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol

C18H34O5Si — CID 72712113

IUPAC(1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol
SMILESC#C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C(C)C)[C@H]([C@H](O)CO)[C@@H](OC)O1
InChIInChI=1S/C18H34O5Si/c1-9-13-10-15(16(14(20)11-19)17(21-6)22-13)23-24(7,8)18(4,5)12(2)3/h1,12-17,19-20H,10-11H2,2-8H3/t13-,14-,15-,16+,17+/m1/s1
InChIKeySUCREPXBUHEGCM-MTSZKFMLSA-N
MW358.55 g/mol
LogP2.38
Rot. Bonds7

About (1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol

(1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol (PubChem CID 72712113) has the molecular formula C18H34O5Si and a molecular weight of 358.55 g/mol. Its IUPAC name is (1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol
PubChem CID72712113
Molecular FormulaC18H34O5Si
Molecular Weight358.55 g/mol
Exact Mass358.22
IUPAC Name(1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol
SMILESC#C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C(C)C)[C@H]([C@H](O)CO)[C@@H](OC)O1
InChIInChI=1S/C18H34O5Si/c1-9-13-10-15(16(14(20)11-19)17(21-6)22-13)23-24(7,8)18(4,5)12(2)3/h1,12-17,19-20H,10-11H2,2-8H3/t13-,14-,15-,16+,17+/m1/s1
InChIKeySUCREPXBUHEGCM-MTSZKFMLSA-N
XLogP2.38
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 52.38
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol (CID 72712113) is (1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol is C#C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C(C)C)[C@H]([C@H](O)CO)[C@@H](OC)O1.
What is the InChIKey of (1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol?
The InChIKey is SUCREPXBUHEGCM-MTSZKFMLSA-N. The full InChI is InChI=1S/C18H34O5Si/c1-9-13-10-15(16(14(20)11-19)17(21-6)22-13)23-24(7,8)18(4,5)12(2)3/h1,12-17,19-20H,10-11H2,2-8H3/t13-,14-,15-,16+,17+/m1/s1.
What are the key properties of (1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol?
(1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol has a molecular weight of 358.55 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,3S,4R,6S)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-ethynyl-2-methoxyoxan-3-yl]ethane-1,2-diol is sourced from PubChem (CID 72712113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).