(1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one

C32H55F3O4Si2 — CID 22837604

IUPAC(1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one
SMILESCC1C(=O)[C@@]2(OCC(F)(F)F)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C#C[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCCC3)[C@@H]12
InChIInChI=1S/C32H55F3O4Si2/c1-22-27-24(17-18-25(23-15-13-12-14-16-23)38-40(8,9)29(2,3)4)26(39-41(10,11)30(5,6)7)19-20-31(27,28(22)36)37-21-32(33,34)35/h22-27H,12-16,19-21H2,1-11H3/t22?,24-,25+,26+,27+,31+/m0/s1
InChIKeyJXZUXUKDCBXXFN-HOXNJCTDSA-N
MW616.95 g/mol
LogP8.91
Rot. Bonds7

About (1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one

(1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one (PubChem CID 22837604) has the molecular formula C32H55F3O4Si2 and a molecular weight of 616.95 g/mol. Its IUPAC name is (1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one
PubChem CID22837604
Molecular FormulaC32H55F3O4Si2
Molecular Weight616.95 g/mol
Exact Mass616.36
IUPAC Name(1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one
SMILESCC1C(=O)[C@@]2(OCC(F)(F)F)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C#C[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCCC3)[C@@H]12
InChIInChI=1S/C32H55F3O4Si2/c1-22-27-24(17-18-25(23-15-13-12-14-16-23)38-40(8,9)29(2,3)4)26(39-41(10,11)30(5,6)7)19-20-31(27,28(22)36)37-21-32(33,34)35/h22-27H,12-16,19-21H2,1-11H3/t22?,24-,25+,26+,27+,31+/m0/s1
InChIKeyJXZUXUKDCBXXFN-HOXNJCTDSA-N
XLogP8.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.95
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one?
The IUPAC name of (1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one (CID 22837604) is (1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one is CC1C(=O)[C@@]2(OCC(F)(F)F)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C#C[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCCC3)[C@@H]12.
What is the InChIKey of (1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one?
The InChIKey is JXZUXUKDCBXXFN-HOXNJCTDSA-N. The full InChI is InChI=1S/C32H55F3O4Si2/c1-22-27-24(17-18-25(23-15-13-12-14-16-23)38-40(8,9)29(2,3)4)26(39-41(10,11)30(5,6)7)19-20-31(27,28(22)36)37-21-32(33,34)35/h22-27H,12-16,19-21H2,1-11H3/t22?,24-,25+,26+,27+,31+/m0/s1.
What are the key properties of (1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one?
(1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one has a molecular weight of 616.95 g/mol, XLogP of 8.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 22837604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).