(2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol

C18H34O3Si — CID 101019741

IUPAC(2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol
SMILESC#CC[C@H](O)[C@H](CO)C(C)(C)/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-9-11-16(20)15(14-19)18(5,6)12-10-13-21-22(7,8)17(2,3)4/h1,10,12,15-16,19-20H,11,13-14H2,2-8H3/b12-10+/t15-,16-/m0/s1
InChIKeyWEANWFXVBOJABB-VMNGNHSPSA-N
MW326.55 g/mol
LogP3.58
Rot. Bonds8

About (2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol

(2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol (PubChem CID 101019741) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol.

Molecular Properties

Compound Name(2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol
PubChem CID101019741
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol
SMILESC#CC[C@H](O)[C@H](CO)C(C)(C)/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-9-11-16(20)15(14-19)18(5,6)12-10-13-21-22(7,8)17(2,3)4/h1,10,12,15-16,19-20H,11,13-14H2,2-8H3/b12-10+/t15-,16-/m0/s1
InChIKeyWEANWFXVBOJABB-VMNGNHSPSA-N
XLogP3.58
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol?
The IUPAC name of (2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol (CID 101019741) is (2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol.
What is the SMILES notation for (2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol?
The canonical SMILES for (2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol is C#CC[C@H](O)[C@H](CO)C(C)(C)/C=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol?
The InChIKey is WEANWFXVBOJABB-VMNGNHSPSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-9-11-16(20)15(14-19)18(5,6)12-10-13-21-22(7,8)17(2,3)4/h1,10,12,15-16,19-20H,11,13-14H2,2-8H3/b12-10+/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol?
(2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol has a molecular weight of 326.55 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-yne-1,3-diol is sourced from PubChem (CID 101019741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).