(E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one

C25H46O5Si — CID 10718554

IUPAC(E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one
SMILESCC(=O)[C@H](CCO)[C@](C)(/C=C/CCO[Si](C)(C)C(C)(C)C)CC/C=C(\C)C1OCCO1
InChIInChI=1S/C25H46O5Si/c1-20(23-28-18-19-29-23)12-11-15-25(6,22(13-16-26)21(2)27)14-9-10-17-30-31(7,8)24(3,4)5/h9,12,14,22-23,26H,10-11,13,15-19H2,1-8H3/b14-9+,20-12+/t22-,25+/m0/s1
InChIKeyXEASVORAUYCEGN-GEXNWAFHSA-N
MW454.72 g/mol
LogP5.65
Rot. Bonds13

About (E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one

(E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one (PubChem CID 10718554) has the molecular formula C25H46O5Si and a molecular weight of 454.72 g/mol. Its IUPAC name is (E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one.

Molecular Properties

Compound Name(E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one
PubChem CID10718554
Molecular FormulaC25H46O5Si
Molecular Weight454.72 g/mol
Exact Mass454.31
IUPAC Name(E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one
SMILESCC(=O)[C@H](CCO)[C@](C)(/C=C/CCO[Si](C)(C)C(C)(C)C)CC/C=C(\C)C1OCCO1
InChIInChI=1S/C25H46O5Si/c1-20(23-28-18-19-29-23)12-11-15-25(6,22(13-16-26)21(2)27)14-9-10-17-30-31(7,8)24(3,4)5/h9,12,14,22-23,26H,10-11,13,15-19H2,1-8H3/b14-9+,20-12+/t22-,25+/m0/s1
InChIKeyXEASVORAUYCEGN-GEXNWAFHSA-N
XLogP5.65
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 55.65
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one?
The IUPAC name of (E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one (CID 10718554) is (E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one.
What is the SMILES notation for (E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one?
The canonical SMILES for (E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one is CC(=O)[C@H](CCO)[C@](C)(/C=C/CCO[Si](C)(C)C(C)(C)C)CC/C=C(\C)C1OCCO1.
What is the InChIKey of (E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one?
The InChIKey is XEASVORAUYCEGN-GEXNWAFHSA-N. The full InChI is InChI=1S/C25H46O5Si/c1-20(23-28-18-19-29-23)12-11-15-25(6,22(13-16-26)21(2)27)14-9-10-17-30-31(7,8)24(3,4)5/h9,12,14,22-23,26H,10-11,13,15-19H2,1-8H3/b14-9+,20-12+/t22-,25+/m0/s1.
What are the key properties of (E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one?
(E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one has a molecular weight of 454.72 g/mol, XLogP of 5.65, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-8-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)-4-methylnon-7-en-2-one is sourced from PubChem (CID 10718554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).