6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one

C25H48O5Si2 — CID 10917879

IUPAC6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one
SMILESC=C(C)[C@H](CC[C@H](CO[Si](C)(C)C(C)(C)C)C1OC(O)C=CC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O5Si2/c1-18(2)21(30-32(11,12)25(6,7)8)15-13-19(17-28-31(9,10)24(3,4)5)23-20(26)14-16-22(27)29-23/h14,16,19,21-23,27H,1,13,15,17H2,2-12H3/t19-,21+,22?,23?/m1/s1
InChIKeyUPXYHQWUTOYPIF-FEZPLFSRSA-N
MW484.83 g/mol
LogP6.21
Rot. Bonds10

About 6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one

6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one (PubChem CID 10917879) has the molecular formula C25H48O5Si2 and a molecular weight of 484.83 g/mol. Its IUPAC name is 6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one.

Molecular Properties

Compound Name6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one
PubChem CID10917879
Molecular FormulaC25H48O5Si2
Molecular Weight484.83 g/mol
Exact Mass484.30
IUPAC Name6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one
SMILESC=C(C)[C@H](CC[C@H](CO[Si](C)(C)C(C)(C)C)C1OC(O)C=CC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O5Si2/c1-18(2)21(30-32(11,12)25(6,7)8)15-13-19(17-28-31(9,10)24(3,4)5)23-20(26)14-16-22(27)29-23/h14,16,19,21-23,27H,1,13,15,17H2,2-12H3/t19-,21+,22?,23?/m1/s1
InChIKeyUPXYHQWUTOYPIF-FEZPLFSRSA-N
XLogP6.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.83
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one?
The IUPAC name of 6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one (CID 10917879) is 6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one.
What is the SMILES notation for 6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one?
The canonical SMILES for 6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one is C=C(C)[C@H](CC[C@H](CO[Si](C)(C)C(C)(C)C)C1OC(O)C=CC1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one?
The InChIKey is UPXYHQWUTOYPIF-FEZPLFSRSA-N. The full InChI is InChI=1S/C25H48O5Si2/c1-18(2)21(30-32(11,12)25(6,7)8)15-13-19(17-28-31(9,10)24(3,4)5)23-20(26)14-16-22(27)29-23/h14,16,19,21-23,27H,1,13,15,17H2,2-12H3/t19-,21+,22?,23?/m1/s1.
What are the key properties of 6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one?
6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one has a molecular weight of 484.83 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one is sourced from PubChem (CID 10917879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).