(1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one

C29H52O3Si2 — CID 67932790

IUPAC(1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one
SMILESCC1C(=O)[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)C3CCC3)[C@@H]12
InChIInChI=1S/C29H52O3Si2/c1-20-25-22(24(17-16-23(25)26(20)30)31-33(9,10)27(2,3)4)18-19-29(8,21-14-13-15-21)32-34(11,12)28(5,6)7/h20-25H,13-17H2,1-12H3/t20?,22-,23-,24+,25+,29+/m0/s1
InChIKeyWTHHAPAOWNWZMT-BYDNVZKRSA-N
MW504.90 g/mol
LogP7.82
Rot. Bonds5

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

(1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one (PubChem CID 67932790) has the molecular formula C29H52O3Si2 and a molecular weight of 504.90 g/mol. Its IUPAC name is (1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one
PubChem CID67932790
Molecular FormulaC29H52O3Si2
Molecular Weight504.90 g/mol
Exact Mass504.35
IUPAC Name(1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one
SMILESCC1C(=O)[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)C3CCC3)[C@@H]12
InChIInChI=1S/C29H52O3Si2/c1-20-25-22(24(17-16-23(25)26(20)30)31-33(9,10)27(2,3)4)18-19-29(8,21-14-13-15-21)32-34(11,12)28(5,6)7/h20-25H,13-17H2,1-12H3/t20?,22-,23-,24+,25+,29+/m0/s1
InChIKeyWTHHAPAOWNWZMT-BYDNVZKRSA-N
XLogP7.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.90
LogP ≤ 57.82
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

(1R,2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylbut-1-ynyl]-8-propylbicyclo[4.2.0]octan-7-one
CID 67932746
(1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 10835419
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
CID 124605260
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
methyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 11199038
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidin-2-one
CID 91297949
[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]methanol
CID 170904845
[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]methanol
CID 170904797
methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
CID 101092609
(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11149544
2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one?
The IUPAC name of (1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one (CID 67932790) is (1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one is CC1C(=O)[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)C3CCC3)[C@@H]12.
What is the InChIKey of (1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one?
The InChIKey is WTHHAPAOWNWZMT-BYDNVZKRSA-N. The full InChI is InChI=1S/C29H52O3Si2/c1-20-25-22(24(17-16-23(25)26(20)30)31-33(9,10)27(2,3)4)18-19-29(8,21-14-13-15-21)32-34(11,12)28(5,6)7/h20-25H,13-17H2,1-12H3/t20?,22-,23-,24+,25+,29+/m0/s1.
What are the key properties of (1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one?
(1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one has a molecular weight of 504.90 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 67932790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).