[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol

C22H36O3Si — CID 11111599

IUPAC[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)C=C(CO)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H36O3Si/c1-21(2,3)26(5,6)25-17-22(4)14-19(15-23)12-13-20(22)24-16-18-10-8-7-9-11-18/h7-11,14,20,23H,12-13,15-17H2,1-6H3/t20-,22+/m0/s1
InChIKeyIANRPNRUIAPZJJ-RBBKRZOGSA-N
MW376.61 g/mol
LogP5.31
Rot. Bonds7

About [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol

[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol (PubChem CID 11111599) has the molecular formula C22H36O3Si and a molecular weight of 376.61 g/mol. Its IUPAC name is [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol
PubChem CID11111599
Molecular FormulaC22H36O3Si
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Name[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)C=C(CO)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H36O3Si/c1-21(2,3)26(5,6)25-17-22(4)14-19(15-23)12-13-20(22)24-16-18-10-8-7-9-11-18/h7-11,14,20,23H,12-13,15-17H2,1-6H3/t20-,22+/m0/s1
InChIKeyIANRPNRUIAPZJJ-RBBKRZOGSA-N
XLogP5.31
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 102183815
2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde
CID 11046792
7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-6-azaspiro[3.5]nonane-6-carboxylic acid
CID 175972992
tert-butyl-[[10,15,20,25,30,35-hexakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy]-dimethylsilane
CID 14376888
(5R,6S)-6-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxypropyl]-5-phenylmethoxypiperidin-2-one
CID 10024507
(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 102125850
[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-4-phenylmethoxycyclohexyl]oxy-trimethylsilane
CID 69221975
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882
(4R)-3,3-dimethyl-4-phenylmethoxyoxolane
CID 68901005
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol?
The IUPAC name of [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol (CID 11111599) is [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol.
What is the SMILES notation for [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol?
The canonical SMILES for [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol is CC(C)(C)[Si](C)(C)OC[C@@]1(C)C=C(CO)CC[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol?
The InChIKey is IANRPNRUIAPZJJ-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H36O3Si/c1-21(2,3)26(5,6)25-17-22(4)14-19(15-23)12-13-20(22)24-16-18-10-8-7-9-11-18/h7-11,14,20,23H,12-13,15-17H2,1-6H3/t20-,22+/m0/s1.
What are the key properties of [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol?
[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol has a molecular weight of 376.61 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol is sourced from PubChem (CID 11111599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).