[(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate

C30H50O7Si — CID 11620938

IUPAC[(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@](C)(O[Si](CC)(CC)CC)CC[C@H]1O
InChIInChI=1S/C30H50O7Si/c1-11-38(12-2,13-3)37-30(10)15-14-22(33)18(4)16-23-25-19(5)17-24(34-20(6)31)27(26(25)28(30)35-23)29(8,9)36-21(7)32/h17,22-28,33H,4,11-16H2,1-3,5-10H3/t22-,23-,24-,25-,26+,27+,28-,30-/m1/s1
InChIKeyIQSSQCYRVAAYFP-RQMDAOJNSA-N
MW550.81 g/mol
LogP5.72
Rot. Bonds8

About [(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate

[(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate (PubChem CID 11620938) has the molecular formula C30H50O7Si and a molecular weight of 550.81 g/mol. Its IUPAC name is [(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate
PubChem CID11620938
Molecular FormulaC30H50O7Si
Molecular Weight550.81 g/mol
Exact Mass550.33
IUPAC Name[(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@](C)(O[Si](CC)(CC)CC)CC[C@H]1O
InChIInChI=1S/C30H50O7Si/c1-11-38(12-2,13-3)37-30(10)15-14-22(33)18(4)16-23-25-19(5)17-24(34-20(6)31)27(26(25)28(30)35-23)29(8,9)36-21(7)32/h17,22-28,33H,4,11-16H2,1-3,5-10H3/t22-,23-,24-,25-,26+,27+,28-,30-/m1/s1
InChIKeyIQSSQCYRVAAYFP-RQMDAOJNSA-N
XLogP5.72
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.81
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate?
The IUPAC name of [(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate (CID 11620938) is [(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate?
The canonical SMILES for [(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate is C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@](C)(O[Si](CC)(CC)CC)CC[C@H]1O.
What is the InChIKey of [(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate?
The InChIKey is IQSSQCYRVAAYFP-RQMDAOJNSA-N. The full InChI is InChI=1S/C30H50O7Si/c1-11-38(12-2,13-3)37-30(10)15-14-22(33)18(4)16-23-25-19(5)17-24(34-20(6)31)27(26(25)28(30)35-23)29(8,9)36-21(7)32/h17,22-28,33H,4,11-16H2,1-3,5-10H3/t22-,23-,24-,25-,26+,27+,28-,30-/m1/s1.
What are the key properties of [(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate?
[(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate has a molecular weight of 550.81 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,7R,8R,11R,14R)-3-(2-acetyloxypropan-2-yl)-11-hydroxy-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-4-yl] acetate is sourced from PubChem (CID 11620938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).