2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

C28H29FO5 — CID 126481584

IUPAC2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC1(C)O[C@H](C(O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C(=O)CF)O1
InChIInChI=1S/C28H29FO5/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/h3-17,24-26,31H,18-19H2,1-2H3/t24?,25-,26+/m0/s1
InChIKeyKPAMHWDQRJMTPS-XBCLTQTASA-N
MW464.53 g/mol
LogP4.41
Rot. Bonds9

About 2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (PubChem CID 126481584) has the molecular formula C28H29FO5 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.

Molecular Properties

Compound Name2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
PubChem CID126481584
Molecular FormulaC28H29FO5
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC1(C)O[C@H](C(O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C(=O)CF)O1
InChIInChI=1S/C28H29FO5/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/h3-17,24-26,31H,18-19H2,1-2H3/t24?,25-,26+/m0/s1
InChIKeyKPAMHWDQRJMTPS-XBCLTQTASA-N
XLogP4.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
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 2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The IUPAC name of 2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (CID 126481584) is 2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.
What is the SMILES notation for 2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The canonical SMILES for 2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is CC1(C)O[C@H](C(O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C(=O)CF)O1.
What is the InChIKey of 2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The InChIKey is KPAMHWDQRJMTPS-XBCLTQTASA-N. The full InChI is InChI=1S/C28H29FO5/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/h3-17,24-26,31H,18-19H2,1-2H3/t24?,25-,26+/m0/s1.
What are the key properties of 2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone has a molecular weight of 464.53 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is sourced from PubChem (CID 126481584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).