[(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate

C25H44O7Si — CID 46201155

IUPAC[(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2OC(=O)C[C@@H]2[C@H](OC(=O)C(C)C)C[C@@]2(C)CC[C@](OC)(O2)[C@@H]1C
InChIInChI=1S/C25H44O7Si/c1-9-33(10-2,11-3)31-21-17(6)25(28-8)13-12-24(7,32-25)15-19(29-23(27)16(4)5)18-14-20(26)30-22(18)21/h16-19,21-22H,9-15H2,1-8H3/t17-,18-,19-,21-,22+,24-,25+/m1/s1
InChIKeyOOAYPNRWWQPWBO-CIIUITNTSA-N
MW484.71 g/mol
LogP4.83
Rot. Bonds8

About [(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate

[(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate (PubChem CID 46201155) has the molecular formula C25H44O7Si and a molecular weight of 484.71 g/mol. Its IUPAC name is [(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
PubChem CID46201155
Molecular FormulaC25H44O7Si
Molecular Weight484.71 g/mol
Exact Mass484.29
IUPAC Name[(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2OC(=O)C[C@@H]2[C@H](OC(=O)C(C)C)C[C@@]2(C)CC[C@](OC)(O2)[C@@H]1C
InChIInChI=1S/C25H44O7Si/c1-9-33(10-2,11-3)31-21-17(6)25(28-8)13-12-24(7,32-25)15-19(29-23(27)16(4)5)18-14-20(26)30-22(18)21/h16-19,21-22H,9-15H2,1-8H3/t17-,18-,19-,21-,22+,24-,25+/m1/s1
InChIKeyOOAYPNRWWQPWBO-CIIUITNTSA-N
XLogP4.83
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.71
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate with MolForge

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Related Compounds

methyl (1S,2S,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759245
(5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one
CID 134895334
(1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one
CID 135025771
methyl (3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-ynoate
CID 11729645
methyl 2-[(4R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-3-yl]acetate
CID 173847518
methyl 2-[(4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-3-yl]acetate
CID 173847554
methyl 2-[(4R)-5-[2,3-bis(triethylsilyloxy)propyl]-4-methoxyoxolan-3-yl]acetate
CID 173992085
(5R,6S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-4,7,9-trioxadispiro[4.0.46.45]tetradecan-3-one
CID 10786284
(3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-4-methoxy-3-methyloxolan-2-one
CID 10787966
ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate
CID 10811853
(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 10883861
(1R,2R,3R,7R,8S,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one
CID 10983580

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
The IUPAC name of [(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate (CID 46201155) is [(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate is CC[Si](CC)(CC)O[C@H]1[C@H]2OC(=O)C[C@@H]2[C@H](OC(=O)C(C)C)C[C@@]2(C)CC[C@](OC)(O2)[C@@H]1C.
What is the InChIKey of [(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
The InChIKey is OOAYPNRWWQPWBO-CIIUITNTSA-N. The full InChI is InChI=1S/C25H44O7Si/c1-9-33(10-2,11-3)31-21-17(6)25(28-8)13-12-24(7,32-25)15-19(29-23(27)16(4)5)18-14-20(26)30-22(18)21/h16-19,21-22H,9-15H2,1-8H3/t17-,18-,19-,21-,22+,24-,25+/m1/s1.
What are the key properties of [(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
[(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate has a molecular weight of 484.71 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate is sourced from PubChem (CID 46201155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).