(3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one

C27H54O4Si2 — CID 10973128

IUPAC(3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O4Si2/c1-19(30-32(11,12)23(2,3)4)21(31-33(13,14)24(5,6)7)17-22(28)27(29)18-20-15-16-26(27,10)25(20,8)9/h19-21,29H,15-18H2,1-14H3/t19-,20+,21+,26+,27-/m0/s1
InChIKeyVIMJHXCFTBXLQX-YZNATHFASA-N
MW498.90 g/mol
LogP7.32
Rot. Bonds8

About (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one

(3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one (PubChem CID 10973128) has the molecular formula C27H54O4Si2 and a molecular weight of 498.90 g/mol. Its IUPAC name is (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one.

Molecular Properties

Compound Name(3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
PubChem CID10973128
Molecular FormulaC27H54O4Si2
Molecular Weight498.90 g/mol
Exact Mass498.36
IUPAC Name(3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O4Si2/c1-19(30-32(11,12)23(2,3)4)21(31-33(13,14)24(5,6)7)17-22(28)27(29)18-20-15-16-26(27,10)25(20,8)9/h19-21,29H,15-18H2,1-14H3/t19-,20+,21+,26+,27-/m0/s1
InChIKeyVIMJHXCFTBXLQX-YZNATHFASA-N
XLogP7.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.90
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one 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

(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 10620074
1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 25136841
(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 141422375
(3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one
CID 102418204
(E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one
CID 45139470
(3S,4R,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]hexanoyl chloride
CID 10864320
(3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one
CID 11800246
3-[tert-butyl(dimethyl)silyl]oxybutaneperoxoic acid
CID 76827468
(2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide
CID 11295801
[(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
CID 10636493
[(1S,6S)-6-tert-butyl-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
CID 45139263
1,7,7-trimethyl-2-trimethylsilyloxybicyclo[2.2.1]heptan-2-ol
CID 141237439

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one?
The IUPAC name of (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one (CID 10973128) is (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one.
What is the SMILES notation for (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one?
The canonical SMILES for (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one?
The InChIKey is VIMJHXCFTBXLQX-YZNATHFASA-N. The full InChI is InChI=1S/C27H54O4Si2/c1-19(30-32(11,12)23(2,3)4)21(31-33(13,14)24(5,6)7)17-22(28)27(29)18-20-15-16-26(27,10)25(20,8)9/h19-21,29H,15-18H2,1-14H3/t19-,20+,21+,26+,27-/m0/s1.
What are the key properties of (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one?
(3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one has a molecular weight of 498.90 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one is sourced from PubChem (CID 10973128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).