(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one

C28H38O5Si — CID 67335014

IUPAC(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one
SMILESCC1(C)OCC(C[C@@H]2CCC(=O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)O1
InChIInChI=1S/C28H38O5Si/c1-27(2,3)34(23-12-8-6-9-13-23,24-14-10-7-11-15-24)31-20-26-25(29)17-16-21(32-26)18-22-19-30-28(4,5)33-22/h6-15,21-22,26H,16-20H2,1-5H3/t21-,22?,26+/m0/s1
InChIKeyKADIGYTVUMLIQS-GNBZNTSPSA-N
MW482.69 g/mol
LogP4.22
Rot. Bonds7

About (2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one

(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one (PubChem CID 67335014) has the molecular formula C28H38O5Si and a molecular weight of 482.69 g/mol. Its IUPAC name is (2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one.

Molecular Properties

Compound Name(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one
PubChem CID67335014
Molecular FormulaC28H38O5Si
Molecular Weight482.69 g/mol
Exact Mass482.25
IUPAC Name(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one
SMILESCC1(C)OCC(C[C@@H]2CCC(=O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)O1
InChIInChI=1S/C28H38O5Si/c1-27(2,3)34(23-12-8-6-9-13-23,24-14-10-7-11-15-24)31-20-26-25(29)17-16-21(32-26)18-22-19-30-28(4,5)33-22/h6-15,21-22,26H,16-20H2,1-5H3/t21-,22?,26+/m0/s1
InChIKeyKADIGYTVUMLIQS-GNBZNTSPSA-N
XLogP4.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.69
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one?
The IUPAC name of (2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one (CID 67335014) is (2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one.
What is the SMILES notation for (2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one?
The canonical SMILES for (2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one is CC1(C)OCC(C[C@@H]2CCC(=O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)O1.
What is the InChIKey of (2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one?
The InChIKey is KADIGYTVUMLIQS-GNBZNTSPSA-N. The full InChI is InChI=1S/C28H38O5Si/c1-27(2,3)34(23-12-8-6-9-13-23,24-14-10-7-11-15-24)31-20-26-25(29)17-16-21(32-26)18-22-19-30-28(4,5)33-22/h6-15,21-22,26H,16-20H2,1-5H3/t21-,22?,26+/m0/s1.
What are the key properties of (2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one?
(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one has a molecular weight of 482.69 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-one is sourced from PubChem (CID 67335014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).