(1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one

C26H34O4Si — CID 10343110

IUPAC(1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](CO)[C@@H]2CCC[C@H]1C2=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4Si/c1-26(2,3)31(19-11-6-4-7-12-19,20-13-8-5-9-14-20)29-18-24-22-16-10-15-21(25(22)28)23(17-27)30-24/h4-9,11-14,21-24,27H,10,15-18H2,1-3H3/t21-,22+,23-,24+/m0/s1
InChIKeyGIQQAGRNKZGPBE-UARRHKHWSA-N
MW438.64 g/mol
LogP3.31
Rot. Bonds6

About (1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one

(1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one (PubChem CID 10343110) has the molecular formula C26H34O4Si and a molecular weight of 438.64 g/mol. Its IUPAC name is (1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one
PubChem CID10343110
Molecular FormulaC26H34O4Si
Molecular Weight438.64 g/mol
Exact Mass438.22
IUPAC Name(1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](CO)[C@@H]2CCC[C@H]1C2=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4Si/c1-26(2,3)31(19-11-6-4-7-12-19,20-13-8-5-9-14-20)29-18-24-22-16-10-15-21(25(22)28)23(17-27)30-24/h4-9,11-14,21-24,27H,10,15-18H2,1-3H3/t21-,22+,23-,24+/m0/s1
InChIKeyGIQQAGRNKZGPBE-UARRHKHWSA-N
XLogP3.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one (CID 10343110) is (1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one is CC(C)(C)[Si](OC[C@H]1O[C@@H](CO)[C@@H]2CCC[C@H]1C2=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one?
The InChIKey is GIQQAGRNKZGPBE-UARRHKHWSA-N. The full InChI is InChI=1S/C26H34O4Si/c1-26(2,3)31(19-11-6-4-7-12-19,20-13-8-5-9-14-20)29-18-24-22-16-10-15-21(25(22)28)23(17-27)30-24/h4-9,11-14,21-24,27H,10,15-18H2,1-3H3/t21-,22+,23-,24+/m0/s1.
What are the key properties of (1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one?
(1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one has a molecular weight of 438.64 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 10343110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).