(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

C21H40O3Si — CID 177383779

IUPAC(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
SMILESCC(C)(C)[C@@H](O)C=C1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H40O3Si/c1-19(2,3)16(22)11-13-14-12-15(21(14,7)8)18(17(13)23)24-25(9,10)20(4,5)6/h11,14-18,22-23H,12H2,1-10H3/t14-,15+,16-,17+,18+/m0/s1
InChIKeyMVHJMPAFUMLMJU-IGKNDFSCSA-N
MW368.63 g/mol
LogP4.75
Rot. Bonds3

About (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

(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 (PubChem CID 177383779) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177383779
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name(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
SMILESCC(C)(C)[C@@H](O)C=C1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H40O3Si/c1-19(2,3)16(22)11-13-14-12-15(21(14,7)8)18(17(13)23)24-25(9,10)20(4,5)6/h11,14-18,22-23H,12H2,1-10H3/t14-,15+,16-,17+,18+/m0/s1
InChIKeyMVHJMPAFUMLMJU-IGKNDFSCSA-N
XLogP4.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.63
LogP ≤ 54.75
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,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-3,3-dimethylbutylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diol
CID 11791488
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexan-1-one
CID 11096852
[(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate
CID 101263760
4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline
CID 101155313
(4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol
CID 138968869
(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclohexan-1-one
CID 11288440
tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclohexyl]oxy-dimethylsilane
CID 11260225
(3aR,4R,5S,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-ol
CID 10787913

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@@H](O)C=C1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (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?
The InChIKey is MVHJMPAFUMLMJU-IGKNDFSCSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-19(2,3)16(22)11-13-14-12-15(21(14,7)8)18(17(13)23)24-25(9,10)20(4,5)6/h11,14-18,22-23H,12H2,1-10H3/t14-,15+,16-,17+,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.63 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177383779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).