(E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol

C21H42O4Si — CID 10960031

IUPAC(E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol
SMILESC=CC[C@H](/C=C(\C)C[C@H](C)COCOC)[C@@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si/c1-10-11-19(13-17(2)12-18(3)14-24-16-23-7)20(22)15-25-26(8,9)21(4,5)6/h10,13,18-20,22H,1,11-12,14-16H2,2-9H3/b17-13+/t18-,19+,20-/m0/s1
InChIKeyDPMXWORZHZZVGM-ZMHFAGOKSA-N
MW386.65 g/mol
LogP5.15
Rot. Bonds13

About (E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol

(E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol (PubChem CID 10960031) has the molecular formula C21H42O4Si and a molecular weight of 386.65 g/mol. Its IUPAC name is (E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol.

Molecular Properties

Compound Name(E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol
PubChem CID10960031
Molecular FormulaC21H42O4Si
Molecular Weight386.65 g/mol
Exact Mass386.29
IUPAC Name(E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol
SMILESC=CC[C@H](/C=C(\C)C[C@H](C)COCOC)[C@@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si/c1-10-11-19(13-17(2)12-18(3)14-24-16-23-7)20(22)15-25-26(8,9)21(4,5)6/h10,13,18-20,22H,1,11-12,14-16H2,2-9H3/b17-13+/t18-,19+,20-/m0/s1
InChIKeyDPMXWORZHZZVGM-ZMHFAGOKSA-N
XLogP5.15
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 55.15
H-Bond Donors ≤ 51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol?
The IUPAC name of (E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol (CID 10960031) is (E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol.
What is the SMILES notation for (E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol?
The canonical SMILES for (E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol is C=CC[C@H](/C=C(\C)C[C@H](C)COCOC)[C@@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol?
The InChIKey is DPMXWORZHZZVGM-ZMHFAGOKSA-N. The full InChI is InChI=1S/C21H42O4Si/c1-10-11-19(13-17(2)12-18(3)14-24-16-23-7)20(22)15-25-26(8,9)21(4,5)6/h10,13,18-20,22H,1,11-12,14-16H2,2-9H3/b17-13+/t18-,19+,20-/m0/s1.
What are the key properties of (E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol?
(E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol has a molecular weight of 386.65 g/mol, XLogP of 5.15, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5,7-dimethyl-3-prop-2-enyloct-4-en-2-ol is sourced from PubChem (CID 10960031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).