(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol

C20H34O4Si — CID 101116684

IUPAC(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H](OCc2ccccc2)C[C@H](O)[C@@H]1CO
InChIInChI=1S/C20H34O4Si/c1-20(2,3)25(4,5)24-19-12-16(11-18(22)17(19)13-21)23-14-15-9-7-6-8-10-15/h6-10,16-19,21-22H,11-14H2,1-5H3/t16-,17+,18+,19+/m1/s1
InChIKeyODWHSRJGAVCLHD-XWSJACJDSA-N
MW366.57 g/mol
LogP3.73
Rot. Bonds6

About (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol

(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol (PubChem CID 101116684) has the molecular formula C20H34O4Si and a molecular weight of 366.57 g/mol. Its IUPAC name is (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol
PubChem CID101116684
Molecular FormulaC20H34O4Si
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H](OCc2ccccc2)C[C@H](O)[C@@H]1CO
InChIInChI=1S/C20H34O4Si/c1-20(2,3)25(4,5)24-19-12-16(11-18(22)17(19)13-21)23-14-15-9-7-6-8-10-15/h6-10,16-19,21-22H,11-14H2,1-5H3/t16-,17+,18+,19+/m1/s1
InChIKeyODWHSRJGAVCLHD-XWSJACJDSA-N
XLogP3.73
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-phenylmethoxycyclohexyl]oxy-dimethylsilane
CID 67591786
2,4-bis(phenylmethoxy)cyclopentan-1-ol
CID 57200651
[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-4-phenylmethoxycyclohexyl]oxy-trimethylsilane
CID 69221975
2-[(2R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexylidene]ethoxy-tert-butyl-dimethylsilane
CID 146028802
(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882
(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 53473858
(2S,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-phenylmethoxyoxan-3-ol
CID 14160927
(1R,3S,5S)-3,5-bis(phenylmethoxy)cyclohexane-1,2-diol
CID 91005929
(2R,3S,4R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyoxan-3-yl]oxy-2-methyloxan-4-ol
CID 24897800
[(8R,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
CID 100948352
(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-ol
CID 10767871

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol?
The IUPAC name of (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol (CID 101116684) is (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol.
What is the SMILES notation for (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol?
The canonical SMILES for (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol is CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](OCc2ccccc2)C[C@H](O)[C@@H]1CO.
What is the InChIKey of (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol?
The InChIKey is ODWHSRJGAVCLHD-XWSJACJDSA-N. The full InChI is InChI=1S/C20H34O4Si/c1-20(2,3)25(4,5)24-19-12-16(11-18(22)17(19)13-21)23-14-15-9-7-6-8-10-15/h6-10,16-19,21-22H,11-14H2,1-5H3/t16-,17+,18+,19+/m1/s1.
What are the key properties of (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol?
(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol has a molecular weight of 366.57 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol is sourced from PubChem (CID 101116684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).