(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one

C22H35FO5Si — CID 102578490

IUPAC(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one
SMILESCC1(C)OC[C@@H](C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](F)Cc2ccccc2)O1
InChIInChI=1S/C22H35FO5Si/c1-21(2,3)29(6,7)28-20(19(25)17-14-26-22(4,5)27-17)18(24)16(23)13-15-11-9-8-10-12-15/h8-12,16-18,20,24H,13-14H2,1-7H3/t16-,17-,18-,20+/m0/s1
InChIKeyOVXRUAGNBMWOJR-CGBFIWBNSA-N
MW426.60 g/mol
LogP4.04
Rot. Bonds8

About (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one

(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one (PubChem CID 102578490) has the molecular formula C22H35FO5Si and a molecular weight of 426.60 g/mol. Its IUPAC name is (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one.

Molecular Properties

Compound Name(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one
PubChem CID102578490
Molecular FormulaC22H35FO5Si
Molecular Weight426.60 g/mol
Exact Mass426.22
IUPAC Name(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one
SMILESCC1(C)OC[C@@H](C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](F)Cc2ccccc2)O1
InChIInChI=1S/C22H35FO5Si/c1-21(2,3)29(6,7)28-20(19(25)17-14-26-22(4,5)27-17)18(24)16(23)13-15-11-9-8-10-12-15/h8-12,16-18,20,24H,13-14H2,1-7H3/t16-,17-,18-,20+/m0/s1
InChIKeyOVXRUAGNBMWOJR-CGBFIWBNSA-N
XLogP4.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
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,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one?
The IUPAC name of (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one (CID 102578490) is (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one.
What is the SMILES notation for (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one?
The canonical SMILES for (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one is CC1(C)OC[C@@H](C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](F)Cc2ccccc2)O1.
What is the InChIKey of (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one?
The InChIKey is OVXRUAGNBMWOJR-CGBFIWBNSA-N. The full InChI is InChI=1S/C22H35FO5Si/c1-21(2,3)29(6,7)28-20(19(25)17-14-26-22(4,5)27-17)18(24)16(23)13-15-11-9-8-10-12-15/h8-12,16-18,20,24H,13-14H2,1-7H3/t16-,17-,18-,20+/m0/s1.
What are the key properties of (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one?
(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one has a molecular weight of 426.60 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one is sourced from PubChem (CID 102578490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).