(2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one

C30H62O3Si3 — CID 11410310

IUPAC(2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one
SMILESCC[Si](CC)(CC)O[C@H](CC#C[Si](C(C)C)(C(C)C)C(C)C)CC(=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H62O3Si3/c1-16-35(17-2,18-3)33-28(20-19-21-36(24(4)5,25(6)7)26(8)9)22-29(31)27(10)23-32-34(14,15)30(11,12)13/h24-28H,16-18,20,22-23H2,1-15H3/t27-,28+/m0/s1
InChIKeyLSEVIUPVFXLHEP-WUFINQPMSA-N
MW555.08 g/mol
LogP9.61
Rot. Bonds15

About (2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one

(2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one (PubChem CID 11410310) has the molecular formula C30H62O3Si3 and a molecular weight of 555.08 g/mol. Its IUPAC name is (2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one.

Molecular Properties

Compound Name(2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one
PubChem CID11410310
Molecular FormulaC30H62O3Si3
Molecular Weight555.08 g/mol
Exact Mass554.40
IUPAC Name(2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one
SMILESCC[Si](CC)(CC)O[C@H](CC#C[Si](C(C)C)(C(C)C)C(C)C)CC(=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H62O3Si3/c1-16-35(17-2,18-3)33-28(20-19-21-36(24(4)5,25(6)7)26(8)9)22-29(31)27(10)23-32-34(14,15)30(11,12)13/h24-28H,16-18,20,22-23H2,1-15H3/t27-,28+/m0/s1
InChIKeyLSEVIUPVFXLHEP-WUFINQPMSA-N
XLogP9.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.08
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-trimethylsilylhept-1-yn-3-one
CID 101756873
(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal
CID 10598557
(2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal
CID 11211818

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one?
The IUPAC name of (2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one (CID 11410310) is (2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one.
What is the SMILES notation for (2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one?
The canonical SMILES for (2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one is CC[Si](CC)(CC)O[C@H](CC#C[Si](C(C)C)(C(C)C)C(C)C)CC(=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one?
The InChIKey is LSEVIUPVFXLHEP-WUFINQPMSA-N. The full InChI is InChI=1S/C30H62O3Si3/c1-16-35(17-2,18-3)33-28(20-19-21-36(24(4)5,25(6)7)26(8)9)22-29(31)27(10)23-32-34(14,15)30(11,12)13/h24-28H,16-18,20,22-23H2,1-15H3/t27-,28+/m0/s1.
What are the key properties of (2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one?
(2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one has a molecular weight of 555.08 g/mol, XLogP of 9.61, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one is sourced from PubChem (CID 11410310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).