(3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol

C32H44O3Si — CID 57337365

IUPAC(3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol
SMILESCC[C@H](O)C[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H44O3Si/c1-7-28(33)23-29(34)24-30(35-36(5,6)31(2,3)4)32(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-22,28-30,33-34H,7,23-24H2,1-6H3/t28-,29-,30-/m0/s1
InChIKeyZVKTTWRDYXNXCI-DTXPUJKBSA-N
MW504.79 g/mol
LogP7.32
Rot. Bonds11

About (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol

(3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol (PubChem CID 57337365) has the molecular formula C32H44O3Si and a molecular weight of 504.79 g/mol. Its IUPAC name is (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol.

Molecular Properties

Compound Name(3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol
PubChem CID57337365
Molecular FormulaC32H44O3Si
Molecular Weight504.79 g/mol
Exact Mass504.31
IUPAC Name(3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol
SMILESCC[C@H](O)C[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H44O3Si/c1-7-28(33)23-29(34)24-30(35-36(5,6)31(2,3)4)32(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-22,28-30,33-34H,7,23-24H2,1-6H3/t28-,29-,30-/m0/s1
InChIKeyZVKTTWRDYXNXCI-DTXPUJKBSA-N
XLogP7.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.79
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol?
The IUPAC name of (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol (CID 57337365) is (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol.
What is the SMILES notation for (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol?
The canonical SMILES for (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol is CC[C@H](O)C[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol?
The InChIKey is ZVKTTWRDYXNXCI-DTXPUJKBSA-N. The full InChI is InChI=1S/C32H44O3Si/c1-7-28(33)23-29(34)24-30(35-36(5,6)31(2,3)4)32(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-22,28-30,33-34H,7,23-24H2,1-6H3/t28-,29-,30-/m0/s1.
What are the key properties of (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol?
(3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol has a molecular weight of 504.79 g/mol, XLogP of 7.32, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol is sourced from PubChem (CID 57337365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).