[(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate

C27H34O7Si — CID 101186703

IUPAC[(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)O[C@@H]([C@H]2COC(C)(C)O2)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34O7Si/c1-18(28)31-24-23(22(32-25(24)29)21-17-30-27(5,6)33-21)34-35(26(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-24H,17H2,1-6H3/t21-,22+,23+,24+/m1/s1
InChIKeyPFPWKIHGIUYEOU-SBFWRKJZSA-N
MW498.65 g/mol
LogP2.94
Rot. Bonds6

About [(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate

[(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate (PubChem CID 101186703) has the molecular formula C27H34O7Si and a molecular weight of 498.65 g/mol. Its IUPAC name is [(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate
PubChem CID101186703
Molecular FormulaC27H34O7Si
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC Name[(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)O[C@@H]([C@H]2COC(C)(C)O2)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34O7Si/c1-18(28)31-24-23(22(32-25(24)29)21-17-30-27(5,6)33-21)34-35(26(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-24H,17H2,1-6H3/t21-,22+,23+,24+/m1/s1
InChIKeyPFPWKIHGIUYEOU-SBFWRKJZSA-N
XLogP2.94
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate?
The IUPAC name of [(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate (CID 101186703) is [(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate is CC(=O)O[C@@H]1C(=O)O[C@@H]([C@H]2COC(C)(C)O2)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate?
The InChIKey is PFPWKIHGIUYEOU-SBFWRKJZSA-N. The full InChI is InChI=1S/C27H34O7Si/c1-18(28)31-24-23(22(32-25(24)29)21-17-30-27(5,6)33-21)34-35(26(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-24H,17H2,1-6H3/t21-,22+,23+,24+/m1/s1.
What are the key properties of [(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate?
[(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate has a molecular weight of 498.65 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] acetate is sourced from PubChem (CID 101186703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).