(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one

C20H31ClO5Si — CID 10873403

IUPAC(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one
SMILESCC1(C)OC[C@@H](C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C20H31ClO5Si/c1-19(2,3)27(6,7)26-18(16(22)13-8-10-14(21)11-9-13)17(23)15-12-24-20(4,5)25-15/h8-11,15-16,18,22H,12H2,1-7H3/t15-,16-,18+/m0/s1
InChIKeyINMTXVBEDWJFPU-XYJFISCASA-N
MW415.00 g/mol
LogP4.48
Rot. Bonds6

About (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one

(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one (PubChem CID 10873403) has the molecular formula C20H31ClO5Si and a molecular weight of 415.00 g/mol. Its IUPAC name is (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one
PubChem CID10873403
Molecular FormulaC20H31ClO5Si
Molecular Weight415.00 g/mol
Exact Mass414.16
IUPAC Name(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one
SMILESCC1(C)OC[C@@H](C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C20H31ClO5Si/c1-19(2,3)27(6,7)26-18(16(22)13-8-10-14(21)11-9-13)17(23)15-12-24-20(4,5)25-15/h8-11,15-16,18,22H,12H2,1-7H3/t15-,16-,18+/m0/s1
InChIKeyINMTXVBEDWJFPU-XYJFISCASA-N
XLogP4.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.00
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one?
The IUPAC name of (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one (CID 10873403) is (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one?
The canonical SMILES for (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one is CC1(C)OC[C@@H](C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)c2ccc(Cl)cc2)O1.
What is the InChIKey of (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one?
The InChIKey is INMTXVBEDWJFPU-XYJFISCASA-N. The full InChI is InChI=1S/C20H31ClO5Si/c1-19(2,3)27(6,7)26-18(16(22)13-8-10-14(21)11-9-13)17(23)15-12-24-20(4,5)25-15/h8-11,15-16,18,22H,12H2,1-7H3/t15-,16-,18+/m0/s1.
What are the key properties of (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one?
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one has a molecular weight of 415.00 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 10873403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).