(E)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol

C35H58O5Si — CID 10745915

IUPAC(E)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol
SMILESC=CCOc1cc(C(C)(C)CCCCCC)cc(O)c1C(O)CC(O)CC/C=C(\C)C#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H58O5Si/c1-11-13-14-15-21-35(7,8)28-24-30(37)33(32(25-28)39-22-12-2)31(38)26-29(36)20-16-18-27(3)19-17-23-40-41(9,10)34(4,5)6/h12,18,24-25,29,31,36-38H,2,11,13-16,20-23,26H2,1,3-10H3/b27-18+
InChIKeyTXVGJEZZVLUBIF-OVVQPSECSA-N
MW586.93 g/mol
LogP8.74
Rot. Bonds17

About (E)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol

(E)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol (PubChem CID 10745915) has the molecular formula C35H58O5Si and a molecular weight of 586.93 g/mol. Its IUPAC name is (E)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol.

Molecular Properties

Compound Name(E)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol
PubChem CID10745915
Molecular FormulaC35H58O5Si
Molecular Weight586.93 g/mol
Exact Mass586.41
IUPAC Name(E)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol
SMILESC=CCOc1cc(C(C)(C)CCCCCC)cc(O)c1C(O)CC(O)CC/C=C(\C)C#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H58O5Si/c1-11-13-14-15-21-35(7,8)28-24-30(37)33(32(25-28)39-22-12-2)31(38)26-29(36)20-16-18-27(3)19-17-23-40-41(9,10)34(4,5)6/h12,18,24-25,29,31,36-38H,2,11,13-16,20-23,26H2,1,3-10H3/b27-18+
InChIKeyTXVGJEZZVLUBIF-OVVQPSECSA-N
XLogP8.74
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.93
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol?
The IUPAC name of (E)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol (CID 10745915) is (E)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol.
What is the SMILES notation for (E)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol?
The canonical SMILES for (E)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol is C=CCOc1cc(C(C)(C)CCCCCC)cc(O)c1C(O)CC(O)CC/C=C(\C)C#CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol?
The InChIKey is TXVGJEZZVLUBIF-OVVQPSECSA-N. The full InChI is InChI=1S/C35H58O5Si/c1-11-13-14-15-21-35(7,8)28-24-30(37)33(32(25-28)39-22-12-2)31(38)26-29(36)20-16-18-27(3)19-17-23-40-41(9,10)34(4,5)6/h12,18,24-25,29,31,36-38H,2,11,13-16,20-23,26H2,1,3-10H3/b27-18+.
What are the key properties of (E)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol?
(E)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol has a molecular weight of 586.93 g/mol, XLogP of 8.74, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-10-[tert-butyl(dimethyl)silyl]oxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yne-1,3-diol is sourced from PubChem (CID 10745915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).