(1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one

C30H56O4Si2 — CID 11168640

IUPAC(1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H](C)C[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@]2(C)C[C@@H]2C[C@@]1(C)C(=O)O2
InChIInChI=1S/C30H56O4Si2/c1-12-36(13-2,14-3)34-24-16-20(4)15-23-22(24)17-25(33-35(10,11)28(5,6)7)26-29(23,8)18-21-19-30(26,9)27(31)32-21/h20-26H,12-19H2,1-11H3/t20-,21-,22+,23-,24-,25+,26+,29+,30-/m1/s1
InChIKeyPMTDITXUCKMLKP-GWDCYGTCSA-N
MW536.95 g/mol
LogP8.18
Rot. Bonds7

About (1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one

(1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one (PubChem CID 11168640) has the molecular formula C30H56O4Si2 and a molecular weight of 536.95 g/mol. Its IUPAC name is (1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one.

Molecular Properties

Compound Name(1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one
PubChem CID11168640
Molecular FormulaC30H56O4Si2
Molecular Weight536.95 g/mol
Exact Mass536.37
IUPAC Name(1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H](C)C[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@]2(C)C[C@@H]2C[C@@]1(C)C(=O)O2
InChIInChI=1S/C30H56O4Si2/c1-12-36(13-2,14-3)34-24-16-20(4)15-23-22(24)17-25(33-35(10,11)28(5,6)7)26-29(23,8)18-21-19-30(26,9)27(31)32-21/h20-26H,12-19H2,1-11H3/t20-,21-,22+,23-,24-,25+,26+,29+,30-/m1/s1
InChIKeyPMTDITXUCKMLKP-GWDCYGTCSA-N
XLogP8.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.95
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one?
The IUPAC name of (1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one (CID 11168640) is (1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one.
What is the SMILES notation for (1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one?
The canonical SMILES for (1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one is CC[Si](CC)(CC)O[C@@H]1C[C@H](C)C[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@]2(C)C[C@@H]2C[C@@]1(C)C(=O)O2.
What is the InChIKey of (1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one?
The InChIKey is PMTDITXUCKMLKP-GWDCYGTCSA-N. The full InChI is InChI=1S/C30H56O4Si2/c1-12-36(13-2,14-3)34-24-16-20(4)15-23-22(24)17-25(33-35(10,11)28(5,6)7)26-29(23,8)18-21-19-30(26,9)27(31)32-21/h20-26H,12-19H2,1-11H3/t20-,21-,22+,23-,24-,25+,26+,29+,30-/m1/s1.
What are the key properties of (1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one?
(1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one has a molecular weight of 536.95 g/mol, XLogP of 8.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S,6R,8R,10R,11S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-1,8,11-trimethyl-6-triethylsilyloxy-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecan-15-one is sourced from PubChem (CID 11168640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).