(3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol

C27H42O5Si — CID 16202354

IUPAC(3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol
SMILESC[C@@H](CCO[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)C)[C@@H](C[C@@H](CCO)O)OCOC
InChIInChI=1S/C27H42O5Si/c1-22(26(31-21-30-5)20-23(29)16-18-28)17-19-32-33(27(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,22-23,26,28-29H,16-21H2,1-5H3/t22-,23+,26+/m0/s1
InChIKeyLWAHTWLGXFHXCP-PPJWLVRDSA-N
MW474.70 g/mol
LogP—
Rot. Bonds15

About (3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol

(3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol (PubChem CID 16202354) has the molecular formula C27H42O5Si and a molecular weight of 474.70 g/mol. Its IUPAC name is (3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol.

Molecular Properties

Compound Name(3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol
PubChem CID16202354
Molecular FormulaC27H42O5Si
Molecular Weight474.70 g/mol
Exact Mass474.28
IUPAC Name(3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol
SMILESC[C@@H](CCO[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)C)[C@@H](C[C@@H](CCO)O)OCOC
InChIInChI=1S/C27H42O5Si/c1-22(26(31-21-30-5)20-23(29)16-18-28)17-19-32-33(27(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,22-23,26,28-29H,16-21H2,1-5H3/t22-,23+,26+/m0/s1
InChIKeyLWAHTWLGXFHXCP-PPJWLVRDSA-N
XLogP—
TPSA68.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity493

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol?
The IUPAC name of (3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol (CID 16202354) is (3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol.
What is the SMILES notation for (3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol?
The canonical SMILES for (3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol is C[C@@H](CCO[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)C)[C@@H](C[C@@H](CCO)O)OCOC.
What is the InChIKey of (3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol?
The InChIKey is LWAHTWLGXFHXCP-PPJWLVRDSA-N. The full InChI is InChI=1S/C27H42O5Si/c1-22(26(31-21-30-5)20-23(29)16-18-28)17-19-32-33(27(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,22-23,26,28-29H,16-21H2,1-5H3/t22-,23+,26+/m0/s1.
What are the key properties of (3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol?
(3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol has a molecular weight of 474.70 g/mol, XLogP of not available, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol is sourced from PubChem (CID 16202354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).