[(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate

C25H44O6Si — CID 11733359

IUPAC[(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate
SMILESCC(=O)O[C@]1(C)C[C@@H]2O[C@]2([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]2O[C@@H]1CCC2=O
InChIInChI=1S/C25H44O6Si/c1-15(2)32(16(3)4,17(5)6)28-14-18(7)25-12-21-20(27)10-11-22(29-21)24(9,30-19(8)26)13-23(25)31-25/h15-18,21-23H,10-14H2,1-9H3/t18-,21-,22-,23+,24-,25+/m1/s1
InChIKeyUKYOWTXOJHEACR-IMKLBKFXSA-N
MW468.71 g/mol
LogP5.18
Rot. Bonds8

About [(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate

[(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate (PubChem CID 11733359) has the molecular formula C25H44O6Si and a molecular weight of 468.71 g/mol. Its IUPAC name is [(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate
PubChem CID11733359
Molecular FormulaC25H44O6Si
Molecular Weight468.71 g/mol
Exact Mass468.29
IUPAC Name[(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate
SMILESCC(=O)O[C@]1(C)C[C@@H]2O[C@]2([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]2O[C@@H]1CCC2=O
InChIInChI=1S/C25H44O6Si/c1-15(2)32(16(3)4,17(5)6)28-14-18(7)25-12-21-20(27)10-11-22(29-21)24(9,30-19(8)26)13-23(25)31-25/h15-18,21-23H,10-14H2,1-9H3/t18-,21-,22-,23+,24-,25+/m1/s1
InChIKeyUKYOWTXOJHEACR-IMKLBKFXSA-N
XLogP5.18
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 10937200
(1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one
CID 24786311
(1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid
CID 24788134
ethyl (1R,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate
CID 71519785
[(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate
CID 101340984
(1S,2S,4S,5S,7R,8S,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid
CID 101856976
ethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate
CID 102193931

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate?
The IUPAC name of [(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate (CID 11733359) is [(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate.
What is the SMILES notation for [(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate?
The canonical SMILES for [(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate is CC(=O)O[C@]1(C)C[C@@H]2O[C@]2([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]2O[C@@H]1CCC2=O.
What is the InChIKey of [(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate?
The InChIKey is UKYOWTXOJHEACR-IMKLBKFXSA-N. The full InChI is InChI=1S/C25H44O6Si/c1-15(2)32(16(3)4,17(5)6)28-14-18(7)25-12-21-20(27)10-11-22(29-21)24(9,30-19(8)26)13-23(25)31-25/h15-18,21-23H,10-14H2,1-9H3/t18-,21-,22-,23+,24-,25+/m1/s1.
What are the key properties of [(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate?
[(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate has a molecular weight of 468.71 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate is sourced from PubChem (CID 11733359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).