(2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one

C39H68O6Si3 — CID 154720148

IUPAC(2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)c3c(ccc4c3CCC4O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C39H68O6Si3/c1-17-48(18-2,19-3)44-30-24-28-33(45-47(15,16)37(7,8)9)32(40)31-26-21-23-29(43-46(13,14)36(4,5)6)25(26)20-22-27(31)39(28,12)35-34(30)41-38(10,11)42-35/h20,22,28-30,33-35H,17-19,21,23-24H2,1-16H3/t28-,29?,30+,33+,34+,35+,39+/m0/s1
InChIKeyYXNDIOIGWYPPCQ-IIXZOZEFSA-N
MW717.23 g/mol
LogP10.47
Rot. Bonds9

About (2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one

(2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one (PubChem CID 154720148) has the molecular formula C39H68O6Si3 and a molecular weight of 717.23 g/mol. Its IUPAC name is (2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one.

Molecular Properties

Compound Name(2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one
PubChem CID154720148
Molecular FormulaC39H68O6Si3
Molecular Weight717.23 g/mol
Exact Mass716.43
IUPAC Name(2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)c3c(ccc4c3CCC4O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C39H68O6Si3/c1-17-48(18-2,19-3)44-30-24-28-33(45-47(15,16)37(7,8)9)32(40)31-26-21-23-29(43-46(13,14)36(4,5)6)25(26)20-22-27(31)39(28,12)35-34(30)41-38(10,11)42-35/h20,22,28-30,33-35H,17-19,21,23-24H2,1-16H3/t28-,29?,30+,33+,34+,35+,39+/m0/s1
InChIKeyYXNDIOIGWYPPCQ-IIXZOZEFSA-N
XLogP10.47
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.23
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one?
The IUPAC name of (2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one (CID 154720148) is (2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one.
What is the SMILES notation for (2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one?
The canonical SMILES for (2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one is CC[Si](CC)(CC)O[C@@H]1C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)c3c(ccc4c3CCC4O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one?
The InChIKey is YXNDIOIGWYPPCQ-IIXZOZEFSA-N. The full InChI is InChI=1S/C39H68O6Si3/c1-17-48(18-2,19-3)44-30-24-28-33(45-47(15,16)37(7,8)9)32(40)31-26-21-23-29(43-46(13,14)36(4,5)6)25(26)20-22-27(31)39(28,12)35-34(30)41-38(10,11)42-35/h20,22,28-30,33-35H,17-19,21,23-24H2,1-16H3/t28-,29?,30+,33+,34+,35+,39+/m0/s1.
What are the key properties of (2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one?
(2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one has a molecular weight of 717.23 g/mol, XLogP of 10.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one is sourced from PubChem (CID 154720148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).