1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone

C33H46O5Si — CID 102427761

IUPAC1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@]2(O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](O2)[C@H](OCc2ccccc2)[C@H](C)[C@@H](OCc2ccccc2)[C@H]31
InChIInChI=1S/C33H46O5Si/c1-22-29(35-20-24-14-10-8-11-15-24)28-26(23(2)34)18-33(38-39(6,7)32(3,4)5)19-27(28)31(37-33)30(22)36-21-25-16-12-9-13-17-25/h8-17,22,26-31H,18-21H2,1-7H3/t22-,26+,27-,28+,29-,30-,31-,33+/m1/s1
InChIKeyVAUWCFOUZVSRRZ-ZNAUEMKNSA-N
MW550.81 g/mol
LogP7.16
Rot. Bonds9

About 1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone

1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone (PubChem CID 102427761) has the molecular formula C33H46O5Si and a molecular weight of 550.81 g/mol. Its IUPAC name is 1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
PubChem CID102427761
Molecular FormulaC33H46O5Si
Molecular Weight550.81 g/mol
Exact Mass550.31
IUPAC Name1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@]2(O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](O2)[C@H](OCc2ccccc2)[C@H](C)[C@@H](OCc2ccccc2)[C@H]31
InChIInChI=1S/C33H46O5Si/c1-22-29(35-20-24-14-10-8-11-15-24)28-26(23(2)34)18-33(38-39(6,7)32(3,4)5)19-27(28)31(37-33)30(22)36-21-25-16-12-9-13-17-25/h8-17,22,26-31H,18-21H2,1-7H3/t22-,26+,27-,28+,29-,30-,31-,33+/m1/s1
InChIKeyVAUWCFOUZVSRRZ-ZNAUEMKNSA-N
XLogP7.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.81
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The IUPAC name of 1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone (CID 102427761) is 1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The canonical SMILES for 1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone is CC(=O)[C@@H]1C[C@]2(O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](O2)[C@H](OCc2ccccc2)[C@H](C)[C@@H](OCc2ccccc2)[C@H]31.
What is the InChIKey of 1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The InChIKey is VAUWCFOUZVSRRZ-ZNAUEMKNSA-N. The full InChI is InChI=1S/C33H46O5Si/c1-22-29(35-20-24-14-10-8-11-15-24)28-26(23(2)34)18-33(38-39(6,7)32(3,4)5)19-27(28)31(37-33)30(22)36-21-25-16-12-9-13-17-25/h8-17,22,26-31H,18-21H2,1-7H3/t22-,26+,27-,28+,29-,30-,31-,33+/m1/s1.
What are the key properties of 1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone has a molecular weight of 550.81 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone is sourced from PubChem (CID 102427761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).