[(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate

C25H32O6Si — CID 15546056

IUPAC[(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate
SMILESCO[C@@H]1O[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CO[C@@H]1[C@@H]2OC(C)=O
InChIInChI=1S/C25H32O6Si/c1-18(26)30-22-21-23(27-5)31-25(22,16-28-21)17-29-32(24(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-23H,16-17H2,1-5H3/t21-,22+,23-,25-/m1/s1
InChIKeyZEQMASHGYMQJJH-STAYPELNSA-N
MW456.61 g/mol
LogP2.63
Rot. Bonds7

About [(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate

[(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate (PubChem CID 15546056) has the molecular formula C25H32O6Si and a molecular weight of 456.61 g/mol. Its IUPAC name is [(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate
PubChem CID15546056
Molecular FormulaC25H32O6Si
Molecular Weight456.61 g/mol
Exact Mass456.20
IUPAC Name[(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate
SMILESCO[C@@H]1O[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CO[C@@H]1[C@@H]2OC(C)=O
InChIInChI=1S/C25H32O6Si/c1-18(26)30-22-21-23(27-5)31-25(22,16-28-21)17-29-32(24(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-23H,16-17H2,1-5H3/t21-,22+,23-,25-/m1/s1
InChIKeyZEQMASHGYMQJJH-STAYPELNSA-N
XLogP2.63
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate?
The IUPAC name of [(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate (CID 15546056) is [(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate.
What is the SMILES notation for [(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate?
The canonical SMILES for [(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate is CO[C@@H]1O[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CO[C@@H]1[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate?
The InChIKey is ZEQMASHGYMQJJH-STAYPELNSA-N. The full InChI is InChI=1S/C25H32O6Si/c1-18(26)30-22-21-23(27-5)31-25(22,16-28-21)17-29-32(24(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-23H,16-17H2,1-5H3/t21-,22+,23-,25-/m1/s1.
What are the key properties of [(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate?
[(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate has a molecular weight of 456.61 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-7-yl] acetate is sourced from PubChem (CID 15546056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).