(1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol

C24H34O3Si — CID 11718250

IUPAC(1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol
SMILESC[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@](C)(O)C1
InChIInChI=1S/C24H34O3Si/c1-18-16-21(22(25)24(5,26)17-18)27-28(23(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-22,25-26H,16-17H2,1-5H3/t18-,21+,22-,24+/m1/s1
InChIKeyKRCNXUNNDHNCRG-QBTGUUFSSA-N
MW398.62 g/mol
LogP3.47
Rot. Bonds4

About (1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol

(1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol (PubChem CID 11718250) has the molecular formula C24H34O3Si and a molecular weight of 398.62 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol
PubChem CID11718250
Molecular FormulaC24H34O3Si
Molecular Weight398.62 g/mol
Exact Mass398.23
IUPAC Name(1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol
SMILESC[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@](C)(O)C1
InChIInChI=1S/C24H34O3Si/c1-18-16-21(22(25)24(5,26)17-18)27-28(23(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-22,25-26H,16-17H2,1-5H3/t18-,21+,22-,24+/m1/s1
InChIKeyKRCNXUNNDHNCRG-QBTGUUFSSA-N
XLogP3.47
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol with MolForge

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Related Compounds

tert-butyl-[(1R,2R)-2,4-dimethylcyclopentyl]oxy-diphenylsilane
CID 158022147
(1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid
CID 67319834
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 170904665
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 153312960
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclopentane-1-carboxylic acid
CID 177365841
(1R,4R)-4-[tert-butyl(diphenyl)silyl]oxycyclopent-2-en-1-ol
CID 11739262
(1S,2R,3S,4S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-6-(2-methyloxiran-2-yl)cyclohexan-1-ol
CID 11467037
4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diamine;4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diol
CID 159197453
tert-butyl-[(1S,2R,5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-3-en-1-yl]oxy-diphenylsilane
CID 11223498
(2S,3R,4S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-methyloxan-4-ol
CID 177394561
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol (CID 11718250) is (1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol is C[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@](C)(O)C1.
What is the InChIKey of (1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol?
The InChIKey is KRCNXUNNDHNCRG-QBTGUUFSSA-N. The full InChI is InChI=1S/C24H34O3Si/c1-18-16-21(22(25)24(5,26)17-18)27-28(23(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-22,25-26H,16-17H2,1-5H3/t18-,21+,22-,24+/m1/s1.
What are the key properties of (1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol?
(1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol has a molecular weight of 398.62 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol is sourced from PubChem (CID 11718250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).