(E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol

C26H46O6Si — CID 178184627

IUPAC(E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol
SMILESCC[Si](CC)(CC)O[C@H]([C@H]1OC2(CCCCC2)O[C@H]1/C=C/CO)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C26H46O6Si/c1-4-33(5-2,6-3)32-24(22-20-28-25(30-22)15-9-7-10-16-25)23-21(14-13-19-27)29-26(31-23)17-11-8-12-18-26/h13-14,21-24,27H,4-12,15-20H2,1-3H3/b14-13+/t21-,22+,23-,24-/m0/s1
InChIKeyFEICIJITMPWEEA-ZPUUTNPYSA-N
MW482.73 g/mol
LogP5.45
Rot. Bonds9

About (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol

(E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol (PubChem CID 178184627) has the molecular formula C26H46O6Si and a molecular weight of 482.73 g/mol. Its IUPAC name is (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol
PubChem CID178184627
Molecular FormulaC26H46O6Si
Molecular Weight482.73 g/mol
Exact Mass482.31
IUPAC Name(E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol
SMILESCC[Si](CC)(CC)O[C@H]([C@H]1OC2(CCCCC2)O[C@H]1/C=C/CO)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C26H46O6Si/c1-4-33(5-2,6-3)32-24(22-20-28-25(30-22)15-9-7-10-16-25)23-21(14-13-19-27)29-26(31-23)17-11-8-12-18-26/h13-14,21-24,27H,4-12,15-20H2,1-3H3/b14-13+/t21-,22+,23-,24-/m0/s1
InChIKeyFEICIJITMPWEEA-ZPUUTNPYSA-N
XLogP5.45
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.73
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol (CID 178184627) is (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol is CC[Si](CC)(CC)O[C@H]([C@H]1OC2(CCCCC2)O[C@H]1/C=C/CO)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol?
The InChIKey is FEICIJITMPWEEA-ZPUUTNPYSA-N. The full InChI is InChI=1S/C26H46O6Si/c1-4-33(5-2,6-3)32-24(22-20-28-25(30-22)15-9-7-10-16-25)23-21(14-13-19-27)29-26(31-23)17-11-8-12-18-26/h13-14,21-24,27H,4-12,15-20H2,1-3H3/b14-13+/t21-,22+,23-,24-/m0/s1.
What are the key properties of (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol?
(E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol has a molecular weight of 482.73 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol is sourced from PubChem (CID 178184627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).