1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one

C35H71O10PSi3 — CID 11104687

IUPAC1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2O[C@@H](CC(=O)CP(=O)(OC)OC)[C@H](O[Si](CC)(CC)CC)[C@@H]2O[C@H]2CC[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@H]12
InChIInChI=1S/C35H71O10PSi3/c1-14-48(15-2,16-3)44-31-29(24-26(36)25-46(37,38-10)39-11)43-33-32(31)42-28-21-20-27(22-23-40-47(12,13)35(7,8)9)41-30(28)34(33)45-49(17-4,18-5)19-6/h27-34H,14-25H2,1-13H3/t27-,28+,29+,30+,31+,32+,33-,34+/m1/s1
InChIKeyJGRLKXBZIBBQKV-YHFUGHBPSA-N
MW767.17 g/mol
LogP8.71
Rot. Bonds20

About 1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one

1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one (PubChem CID 11104687) has the molecular formula C35H71O10PSi3 and a molecular weight of 767.17 g/mol. Its IUPAC name is 1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one.

Molecular Properties

Compound Name1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one
PubChem CID11104687
Molecular FormulaC35H71O10PSi3
Molecular Weight767.17 g/mol
Exact Mass766.41
IUPAC Name1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2O[C@@H](CC(=O)CP(=O)(OC)OC)[C@H](O[Si](CC)(CC)CC)[C@@H]2O[C@H]2CC[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@H]12
InChIInChI=1S/C35H71O10PSi3/c1-14-48(15-2,16-3)44-31-29(24-26(36)25-46(37,38-10)39-11)43-33-32(31)42-28-21-20-27(22-23-40-47(12,13)35(7,8)9)41-30(28)34(33)45-49(17-4,18-5)19-6/h27-34H,14-25H2,1-13H3/t27-,28+,29+,30+,31+,32+,33-,34+/m1/s1
InChIKeyJGRLKXBZIBBQKV-YHFUGHBPSA-N
XLogP8.71
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.17
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one with MolForge

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Related Compounds

2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde
CID 10627966
1-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one
CID 10700349
methyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetate
CID 10818255

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one?
The IUPAC name of 1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one (CID 11104687) is 1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one.
What is the SMILES notation for 1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one?
The canonical SMILES for 1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one is CC[Si](CC)(CC)O[C@@H]1[C@@H]2O[C@@H](CC(=O)CP(=O)(OC)OC)[C@H](O[Si](CC)(CC)CC)[C@@H]2O[C@H]2CC[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@H]12.
What is the InChIKey of 1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one?
The InChIKey is JGRLKXBZIBBQKV-YHFUGHBPSA-N. The full InChI is InChI=1S/C35H71O10PSi3/c1-14-48(15-2,16-3)44-31-29(24-26(36)25-46(37,38-10)39-11)43-33-32(31)42-28-21-20-27(22-23-40-47(12,13)35(7,8)9)41-30(28)34(33)45-49(17-4,18-5)19-6/h27-34H,14-25H2,1-13H3/t27-,28+,29+,30+,31+,32+,33-,34+/m1/s1.
What are the key properties of 1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one?
1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one has a molecular weight of 767.17 g/mol, XLogP of 8.71, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one is sourced from PubChem (CID 11104687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).