(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one

C28H48O7Si2 — CID 134844153

IUPAC(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one
SMILESCC[Si](CC)(CC)O[C@@H](C)CCC1(O)Oc2c(C)coc(=O)c2[C@H]2C1=C(O)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H48O7Si2/c1-11-37(12-2,13-3)34-19(5)14-15-28(31)24-20(29)16-21(35-36(9,10)27(6,7)8)22(24)23-25(33-28)18(4)17-32-26(23)30/h17,19,21-22,29,31H,11-16H2,1-10H3/t19-,21-,22-,28?/m0/s1
InChIKeyKHXKFACDRYOHIS-JQFWXEGGSA-N
MW552.86 g/mol
LogP6.91
Rot. Bonds10

About (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one

(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one (PubChem CID 134844153) has the molecular formula C28H48O7Si2 and a molecular weight of 552.86 g/mol. Its IUPAC name is (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one.

Molecular Properties

Compound Name(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one
PubChem CID134844153
Molecular FormulaC28H48O7Si2
Molecular Weight552.86 g/mol
Exact Mass552.29
IUPAC Name(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one
SMILESCC[Si](CC)(CC)O[C@@H](C)CCC1(O)Oc2c(C)coc(=O)c2[C@H]2C1=C(O)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H48O7Si2/c1-11-37(12-2,13-3)34-19(5)14-15-28(31)24-20(29)16-21(35-36(9,10)27(6,7)8)22(24)23-25(33-28)18(4)17-32-26(23)30/h17,19,21-22,29,31H,11-16H2,1-10H3/t19-,21-,22-,28?/m0/s1
InChIKeyKHXKFACDRYOHIS-JQFWXEGGSA-N
XLogP6.91
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.86
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one?
The IUPAC name of (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one (CID 134844153) is (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one.
What is the SMILES notation for (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one?
The canonical SMILES for (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one is CC[Si](CC)(CC)O[C@@H](C)CCC1(O)Oc2c(C)coc(=O)c2[C@H]2C1=C(O)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one?
The InChIKey is KHXKFACDRYOHIS-JQFWXEGGSA-N. The full InChI is InChI=1S/C28H48O7Si2/c1-11-37(12-2,13-3)34-19(5)14-15-28(31)24-20(29)16-21(35-36(9,10)27(6,7)8)22(24)23-25(33-28)18(4)17-32-26(23)30/h17,19,21-22,29,31H,11-16H2,1-10H3/t19-,21-,22-,28?/m0/s1.
What are the key properties of (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one?
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one has a molecular weight of 552.86 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-dihydroxy-10-methyl-7-[(3S)-3-triethylsilyloxybutyl]-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),5,10-trien-13-one is sourced from PubChem (CID 134844153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).