(1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol

C23H36O3Si — CID 11222975

IUPAC(1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol
SMILESCC1(C)[C@@H]2C[C@H]1/C(=C/[C@H](O)c1ccccc1)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H36O3Si/c1-22(2,3)27(6,7)26-21-18-14-17(23(18,4)5)16(20(21)25)13-19(24)15-11-9-8-10-12-15/h8-13,17-21,24-25H,14H2,1-7H3/b16-13-/t17-,18+,19-,20+,21+/m0/s1
InChIKeyZREFMUSBXDDFKT-QMYDRCFBSA-N
MW388.62 g/mol
LogP5.07
Rot. Bonds4

About (1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol

(1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol (PubChem CID 11222975) has the molecular formula C23H36O3Si and a molecular weight of 388.62 g/mol. Its IUPAC name is (1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol.

Molecular Properties

Compound Name(1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol
PubChem CID11222975
Molecular FormulaC23H36O3Si
Molecular Weight388.62 g/mol
Exact Mass388.24
IUPAC Name(1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol
SMILESCC1(C)[C@@H]2C[C@H]1/C(=C/[C@H](O)c1ccccc1)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H36O3Si/c1-22(2,3)27(6,7)26-21-18-14-17(23(18,4)5)16(20(21)25)13-19(24)15-11-9-8-10-12-15/h8-13,17-21,24-25H,14H2,1-7H3/b16-13-/t17-,18+,19-,20+,21+/m0/s1
InChIKeyZREFMUSBXDDFKT-QMYDRCFBSA-N
XLogP5.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.62
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol with MolForge

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Related Compounds

(1S,2R,3R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-3,3-dimethylbutylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol
CID 177383779
(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
(1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol
CID 101155310
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
(E)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-phenylprop-2-en-1-ol
CID 10925869
(E)-3-[tert-butyl(dimethyl)silyl]-1-phenylprop-2-en-1-ol
CID 10922912
(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
CID 11646651
(1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 102036233
(S)-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 101493912
[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-diphenylmethanol
CID 102172046
tert-butyl-dimethyl-[(1S,2Z,3R)-3-methyl-2-(triphenylsilylmethylidene)cyclobutyl]oxysilane
CID 132503824
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol?
The IUPAC name of (1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol (CID 11222975) is (1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol.
What is the SMILES notation for (1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol?
The canonical SMILES for (1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol is CC1(C)[C@@H]2C[C@H]1/C(=C/[C@H](O)c1ccccc1)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol?
The InChIKey is ZREFMUSBXDDFKT-QMYDRCFBSA-N. The full InChI is InChI=1S/C23H36O3Si/c1-22(2,3)27(6,7)26-21-18-14-17(23(18,4)5)16(20(21)25)13-19(24)15-11-9-8-10-12-15/h8-13,17-21,24-25H,14H2,1-7H3/b16-13-/t17-,18+,19-,20+,21+/m0/s1.
What are the key properties of (1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol?
(1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol has a molecular weight of 388.62 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol is sourced from PubChem (CID 11222975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).