(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol

C27H40O5Si — CID 53473858

IUPAC(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H40O5Si/c1-27(2,3)33(4,5)32-23-16-22(19-30-17-20-12-8-6-9-13-20)26(25(29)24(23)28)31-18-21-14-10-7-11-15-21/h6-15,22-26,28-29H,16-19H2,1-5H3/t22-,23+,24-,25-,26-/m1/s1
InChIKeyGNIMGUIPZLEMGC-JQSCXEDISA-N
MW472.70 g/mol
LogP4.92
Rot. Bonds9

About (1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol

(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol (PubChem CID 53473858) has the molecular formula C27H40O5Si and a molecular weight of 472.70 g/mol. Its IUPAC name is (1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
PubChem CID53473858
Molecular FormulaC27H40O5Si
Molecular Weight472.70 g/mol
Exact Mass472.26
IUPAC Name(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H40O5Si/c1-27(2,3)33(4,5)32-23-16-22(19-30-17-20-12-8-6-9-13-20)26(25(29)24(23)28)31-18-21-14-10-7-11-15-21/h6-15,22-26,28-29H,16-19H2,1-5H3/t22-,23+,24-,25-,26-/m1/s1
InChIKeyGNIMGUIPZLEMGC-JQSCXEDISA-N
XLogP4.92
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.70
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
(2R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 71166590
[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372
(2S,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-phenylmethoxyoxan-3-ol
CID 14160927
(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol
CID 101116684
[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methanol
CID 68839728
tert-butyl-dimethyl-[[(1S,3R,5R,6S)-1-methyl-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]silane
CID 11382951
tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-phenylmethoxycyclohexyl]oxy-dimethylsilane
CID 67591786
(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882
[(1R,2R)-2-tert-butylcyclopropyl]methoxymethylbenzene
CID 10878630
tert-butyl-[[(8R,9S,10S,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-yl]oxy]-dimethylsilane
CID 11319886
tert-butyl-dimethyl-[(1S,2S,3R)-2-phenylmethoxy-3-(trityloxymethyl)cyclopentyl]oxysilane
CID 25150053

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol (CID 53473858) is (1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol is CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol?
The InChIKey is GNIMGUIPZLEMGC-JQSCXEDISA-N. The full InChI is InChI=1S/C27H40O5Si/c1-27(2,3)33(4,5)32-23-16-22(19-30-17-20-12-8-6-9-13-20)26(25(29)24(23)28)31-18-21-14-10-7-11-15-21/h6-15,22-26,28-29H,16-19H2,1-5H3/t22-,23+,24-,25-,26-/m1/s1.
What are the key properties of (1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol?
(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol has a molecular weight of 472.70 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol is sourced from PubChem (CID 53473858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).