[(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate

C27H34O6Si — CID 10073990

IUPAC[(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate
SMILESC=CC(=O)[C@@](C)(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C27H34O6Si/c1-8-24(30)27(7,25(32-21(3)29)19-31-20(2)28)33-34(26(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h8-18,25H,1,19H2,2-7H3/t25-,27-/m1/s1
InChIKeyPMTDOGYXVPDPQL-XNMGPUDCSA-N
MW482.65 g/mol
LogP3.57
Rot. Bonds10

About [(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate

[(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate (PubChem CID 10073990) has the molecular formula C27H34O6Si and a molecular weight of 482.65 g/mol. Its IUPAC name is [(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate
PubChem CID10073990
Molecular FormulaC27H34O6Si
Molecular Weight482.65 g/mol
Exact Mass482.21
IUPAC Name[(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate
SMILESC=CC(=O)[C@@](C)(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C27H34O6Si/c1-8-24(30)27(7,25(32-21(3)29)19-31-20(2)28)33-34(26(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h8-18,25H,1,19H2,2-7H3/t25-,27-/m1/s1
InChIKeyPMTDOGYXVPDPQL-XNMGPUDCSA-N
XLogP3.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate?
The IUPAC name of [(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate (CID 10073990) is [(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate.
What is the SMILES notation for [(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate?
The canonical SMILES for [(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate is C=CC(=O)[C@@](C)(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate?
The InChIKey is PMTDOGYXVPDPQL-XNMGPUDCSA-N. The full InChI is InChI=1S/C27H34O6Si/c1-8-24(30)27(7,25(32-21(3)29)19-31-20(2)28)33-34(26(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h8-18,25H,1,19H2,2-7H3/t25-,27-/m1/s1.
What are the key properties of [(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate?
[(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate has a molecular weight of 482.65 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate is sourced from PubChem (CID 10073990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).