(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

C32H58O3Si2 — CID 67932746

IUPAC(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
SMILESCCCC1C(=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)C3CCCC3)[C@H]12
InChIInChI=1S/C32H58O3Si2/c1-13-16-25-28-24(27(20-19-26(28)29(25)33)34-36(9,10)30(2,3)4)21-22-32(8,23-17-14-15-18-23)35-37(11,12)31(5,6)7/h23-28H,13-20H2,1-12H3/t24-,25?,26-,27+,28-,32-/m1/s1
InChIKeyGZALMTQFGFEMFE-RGQVPONMSA-N
MW546.99 g/mol
LogP8.99
Rot. Bonds7

About (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

(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 (PubChem CID 67932746) has the molecular formula C32H58O3Si2 and a molecular weight of 546.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67932746
Molecular FormulaC32H58O3Si2
Molecular Weight546.99 g/mol
Exact Mass546.39
IUPAC Name(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
SMILESCCCC1C(=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)C3CCCC3)[C@H]12
InChIInChI=1S/C32H58O3Si2/c1-13-16-25-28-24(27(20-19-26(28)29(25)33)34-36(9,10)30(2,3)4)21-22-32(8,23-17-14-15-18-23)35-37(11,12)31(5,6)7/h23-28H,13-20H2,1-12H3/t24-,25?,26-,27+,28-,32-/m1/s1
InChIKeyGZALMTQFGFEMFE-RGQVPONMSA-N
XLogP8.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.99
LogP ≤ 58.99
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC1C(=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)C3CCCC3)[C@H]12.
What is the InChIKey of (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?
The InChIKey is GZALMTQFGFEMFE-RGQVPONMSA-N. The full InChI is InChI=1S/C32H58O3Si2/c1-13-16-25-28-24(27(20-19-26(28)29(25)33)34-36(9,10)30(2,3)4)21-22-32(8,23-17-14-15-18-23)35-37(11,12)31(5,6)7/h23-28H,13-20H2,1-12H3/t24-,25?,26-,27+,28-,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.99 g/mol, XLogP of 8.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67932746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).