(E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol

C18H34O3Si — CID 11077911

IUPAC(E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol
SMILESC#CC[C@H](O)[C@H](C)/C=C/[C@@H](CCCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-8-10-17(20)15(2)12-13-16(11-9-14-19)21-22(6,7)18(3,4)5/h1,12-13,15-17,19-20H,9-11,14H2,2-7H3/b13-12+/t15-,16-,17+/m1/s1
InChIKeyDXTZMQNUYGAYAZ-JLMGGWNCSA-N
MW326.55 g/mol
LogP3.73
Rot. Bonds9

About (E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol

(E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol (PubChem CID 11077911) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol.

Molecular Properties

Compound Name(E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol
PubChem CID11077911
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol
SMILESC#CC[C@H](O)[C@H](C)/C=C/[C@@H](CCCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-8-10-17(20)15(2)12-13-16(11-9-14-19)21-22(6,7)18(3,4)5/h1,12-13,15-17,19-20H,9-11,14H2,2-7H3/b13-12+/t15-,16-,17+/m1/s1
InChIKeyDXTZMQNUYGAYAZ-JLMGGWNCSA-N
XLogP3.73
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 53.73
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 (E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol?
The IUPAC name of (E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol (CID 11077911) is (E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol.
What is the SMILES notation for (E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol?
The canonical SMILES for (E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol is C#CC[C@H](O)[C@H](C)/C=C/[C@@H](CCCO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol?
The InChIKey is DXTZMQNUYGAYAZ-JLMGGWNCSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-8-10-17(20)15(2)12-13-16(11-9-14-19)21-22(6,7)18(3,4)5/h1,12-13,15-17,19-20H,9-11,14H2,2-7H3/b13-12+/t15-,16-,17+/m1/s1.
What are the key properties of (E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol?
(E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol has a molecular weight of 326.55 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,7R,8S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methylundec-5-en-10-yne-1,8-diol is sourced from PubChem (CID 11077911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).