1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone

C28H27FO5 — CID 126481587

IUPAC1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
SMILESCC1(C)O[C@H](C(=O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C(=O)CF)O1
InChIInChI=1S/C28H27FO5/c1-27(2)33-25(23(30)18-29)26(34-27)24(31)19-32-28(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,25-26H,18-19H2,1-2H3/t25-,26+/m0/s1
InChIKeyMUBIQQXNHZHTNX-IZZNHLLZSA-N
MW462.52 g/mol
LogP4.62
Rot. Bonds9

About 1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone

1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone (PubChem CID 126481587) has the molecular formula C28H27FO5 and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone.

Molecular Properties

Compound Name1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
PubChem CID126481587
Molecular FormulaC28H27FO5
Molecular Weight462.52 g/mol
Exact Mass462.18
IUPAC Name1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
SMILESCC1(C)O[C@H](C(=O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C(=O)CF)O1
InChIInChI=1S/C28H27FO5/c1-27(2)33-25(23(30)18-29)26(34-27)24(31)19-32-28(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,25-26H,18-19H2,1-2H3/t25-,26+/m0/s1
InChIKeyMUBIQQXNHZHTNX-IZZNHLLZSA-N
XLogP4.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone?
The IUPAC name of 1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone (CID 126481587) is 1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone.
What is the SMILES notation for 1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone?
The canonical SMILES for 1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone is CC1(C)O[C@H](C(=O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C(=O)CF)O1.
What is the InChIKey of 1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone?
The InChIKey is MUBIQQXNHZHTNX-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H27FO5/c1-27(2)33-25(23(30)18-29)26(34-27)24(31)19-32-28(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,25-26H,18-19H2,1-2H3/t25-,26+/m0/s1.
What are the key properties of 1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone?
1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone has a molecular weight of 462.52 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone is sourced from PubChem (CID 126481587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).