tert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane

C25H41O8PSi — CID 57343236

IUPACtert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane
SMILESCCOP(=O)(C[C@@H]1[C@H]2O[C@@H]3O[C@@H]([C@@H](OCc4ccccc4)[C@H]1O3)[C@@H]2O[Si](C)(C)C(C)(C)C)OCC
InChIInChI=1S/C25H41O8PSi/c1-8-28-34(26,29-9-2)16-18-19-21(27-15-17-13-11-10-12-14-17)22-23(20(18)31-24(30-19)32-22)33-35(6,7)25(3,4)5/h10-14,18-24H,8-9,15-16H2,1-7H3/t18-,19-,20+,21-,22-,23+,24+/m0/s1
InChIKeyBCDXIRJVXGTUHI-YFEFPGCXSA-N
MW528.66 g/mol
LogP5.32
Rot. Bonds11

About tert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane

tert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane (PubChem CID 57343236) has the molecular formula C25H41O8PSi and a molecular weight of 528.66 g/mol. Its IUPAC name is tert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane
PubChem CID57343236
Molecular FormulaC25H41O8PSi
Molecular Weight528.66 g/mol
Exact Mass528.23
IUPAC Nametert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane
SMILESCCOP(=O)(C[C@@H]1[C@H]2O[C@@H]3O[C@@H]([C@@H](OCc4ccccc4)[C@H]1O3)[C@@H]2O[Si](C)(C)C(C)(C)C)OCC
InChIInChI=1S/C25H41O8PSi/c1-8-28-34(26,29-9-2)16-18-19-21(27-15-17-13-11-10-12-14-17)22-23(20(18)31-24(30-19)32-22)33-35(6,7)25(3,4)5/h10-14,18-24H,8-9,15-16H2,1-7H3/t18-,19-,20+,21-,22-,23+,24+/m0/s1
InChIKeyBCDXIRJVXGTUHI-YFEFPGCXSA-N
XLogP5.32
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate
CID 11070361
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
CID 88572141
CID 88572141
[(1R,3S,5S,6S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 10994547
(1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 102036233
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
[(3aR,4S,6S,7S,7aS)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 24787028
(2R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 71166590
[(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene
CID 101014394
[(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 101128901
(1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 57342897
(1S,5R,6S,8S)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 101371356

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane (CID 57343236) is tert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane is CCOP(=O)(C[C@@H]1[C@H]2O[C@@H]3O[C@@H]([C@@H](OCc4ccccc4)[C@H]1O3)[C@@H]2O[Si](C)(C)C(C)(C)C)OCC.
What is the InChIKey of tert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane?
The InChIKey is BCDXIRJVXGTUHI-YFEFPGCXSA-N. The full InChI is InChI=1S/C25H41O8PSi/c1-8-28-34(26,29-9-2)16-18-19-21(27-15-17-13-11-10-12-14-17)22-23(20(18)31-24(30-19)32-22)33-35(6,7)25(3,4)5/h10-14,18-24H,8-9,15-16H2,1-7H3/t18-,19-,20+,21-,22-,23+,24+/m0/s1.
What are the key properties of tert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane?
tert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane has a molecular weight of 528.66 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane is sourced from PubChem (CID 57343236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).