(2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one

C25H34O4Si — CID 11973972

IUPAC(2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)C1(C)C
InChIInChI=1S/C25H34O4Si/c1-24(2,3)30(20-13-9-7-10-14-20,21-15-11-8-12-16-21)28-18-19-17-22(26)25(4,5)23(27-6)29-19/h7-16,19,23H,17-18H2,1-6H3/t19-,23-/m0/s1
InChIKeyBMRMFIACGGIEQK-CVDCTZTESA-N
MW426.63 g/mol
LogP3.92
Rot. Bonds6

About (2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one

(2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one (PubChem CID 11973972) has the molecular formula C25H34O4Si and a molecular weight of 426.63 g/mol. Its IUPAC name is (2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one.

Molecular Properties

Compound Name(2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one
PubChem CID11973972
Molecular FormulaC25H34O4Si
Molecular Weight426.63 g/mol
Exact Mass426.22
IUPAC Name(2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)C1(C)C
InChIInChI=1S/C25H34O4Si/c1-24(2,3)30(20-13-9-7-10-14-20,21-15-11-8-12-16-21)28-18-19-17-22(26)25(4,5)23(27-6)29-19/h7-16,19,23H,17-18H2,1-6H3/t19-,23-/m0/s1
InChIKeyBMRMFIACGGIEQK-CVDCTZTESA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one?
The IUPAC name of (2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one (CID 11973972) is (2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one.
What is the SMILES notation for (2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one?
The canonical SMILES for (2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one is CO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)C1(C)C.
What is the InChIKey of (2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one?
The InChIKey is BMRMFIACGGIEQK-CVDCTZTESA-N. The full InChI is InChI=1S/C25H34O4Si/c1-24(2,3)30(20-13-9-7-10-14-20,21-15-11-8-12-16-21)28-18-19-17-22(26)25(4,5)23(27-6)29-19/h7-16,19,23H,17-18H2,1-6H3/t19-,23-/m0/s1.
What are the key properties of (2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one?
(2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one has a molecular weight of 426.63 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one is sourced from PubChem (CID 11973972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).