(1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one

C27H50O4Si — CID 10906740

IUPAC(1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one
SMILESCOCO[C@@H](CCCO[Si](C)(C)C(C)(C)C)[C@@]1(C)CCC2=C(C)CC[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C27H50O4Si/c1-20-13-14-21-18-23(28)27(7,16-15-22(20)26(21,5)6)24(30-19-29-8)12-11-17-31-32(9,10)25(2,3)4/h21,24H,11-19H2,1-10H3/t21-,24-,27-/m0/s1
InChIKeyWTOCHUJILNPZQJ-DDZLNHKNSA-N
MW466.78 g/mol
LogP7.29
Rot. Bonds9

About (1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one

(1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one (PubChem CID 10906740) has the molecular formula C27H50O4Si and a molecular weight of 466.78 g/mol. Its IUPAC name is (1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one.

Molecular Properties

Compound Name(1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one
PubChem CID10906740
Molecular FormulaC27H50O4Si
Molecular Weight466.78 g/mol
Exact Mass466.35
IUPAC Name(1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one
SMILESCOCO[C@@H](CCCO[Si](C)(C)C(C)(C)C)[C@@]1(C)CCC2=C(C)CC[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C27H50O4Si/c1-20-13-14-21-18-23(28)27(7,16-15-22(20)26(21,5)6)24(30-19-29-8)12-11-17-31-32(9,10)25(2,3)4/h21,24H,11-19H2,1-10H3/t21-,24-,27-/m0/s1
InChIKeyWTOCHUJILNPZQJ-DDZLNHKNSA-N
XLogP7.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.78
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-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

(4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal
CID 11783083
(1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one
CID 10550085
[(1S)-1-[(2R,4R,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,10,11,11-tetramethyl-5-oxo-2-triethylsilyloxy-4-bicyclo[5.3.1]undec-1(10)-enyl]pent-4-enyl] ethyl carbonate
CID 10995817

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one?
The IUPAC name of (1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one (CID 10906740) is (1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one.
What is the SMILES notation for (1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one?
The canonical SMILES for (1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one is COCO[C@@H](CCCO[Si](C)(C)C(C)(C)C)[C@@]1(C)CCC2=C(C)CC[C@@H](CC1=O)C2(C)C.
What is the InChIKey of (1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one?
The InChIKey is WTOCHUJILNPZQJ-DDZLNHKNSA-N. The full InChI is InChI=1S/C27H50O4Si/c1-20-13-14-21-18-23(28)27(7,16-15-22(20)26(21,5)6)24(30-19-29-8)12-11-17-31-32(9,10)25(2,3)4/h21,24H,11-19H2,1-10H3/t21-,24-,27-/m0/s1.
What are the key properties of (1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one?
(1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one has a molecular weight of 466.78 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one is sourced from PubChem (CID 10906740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).