[(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane

C29H43O2PS2Si — CID 11813596

IUPAC[(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane
SMILESCOc1ccccc1[P@@](=S)(O[C@@H]1[C@H](S[Si](C)(C)C(C)(C)C)[C@H]2CC[C@]1(C)C2(C)C)c1ccccc1
InChIInChI=1S/C29H43O2PS2Si/c1-27(2,3)35(8,9)34-25-22-19-20-29(6,28(22,4)5)26(25)31-32(33,21-15-11-10-12-16-21)24-18-14-13-17-23(24)30-7/h10-18,22,25-26H,19-20H2,1-9H3/t22-,25-,26-,29+,32-/m1/s1
InChIKeyPGYGWVKOSNGADX-KTIQIETFSA-N
MW546.86 g/mol
LogP7.99
Rot. Bonds7

About [(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane

[(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane (PubChem CID 11813596) has the molecular formula C29H43O2PS2Si and a molecular weight of 546.86 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane
PubChem CID11813596
Molecular FormulaC29H43O2PS2Si
Molecular Weight546.86 g/mol
Exact Mass546.22
IUPAC Name[(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane
SMILESCOc1ccccc1[P@@](=S)(O[C@@H]1[C@H](S[Si](C)(C)C(C)(C)C)[C@H]2CC[C@]1(C)C2(C)C)c1ccccc1
InChIInChI=1S/C29H43O2PS2Si/c1-27(2,3)35(8,9)34-25-22-19-20-29(6,28(22,4)5)26(25)31-32(33,21-15-11-10-12-16-21)24-18-14-13-17-23(24)30-7/h10-18,22,25-26H,19-20H2,1-9H3/t22-,25-,26-,29+,32-/m1/s1
InChIKeyPGYGWVKOSNGADX-KTIQIETFSA-N
XLogP7.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.86
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane?
The IUPAC name of [(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane (CID 11813596) is [(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for [(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane?
The canonical SMILES for [(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane is COc1ccccc1[P@@](=S)(O[C@@H]1[C@H](S[Si](C)(C)C(C)(C)C)[C@H]2CC[C@]1(C)C2(C)C)c1ccccc1.
What is the InChIKey of [(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane?
The InChIKey is PGYGWVKOSNGADX-KTIQIETFSA-N. The full InChI is InChI=1S/C29H43O2PS2Si/c1-27(2,3)35(8,9)34-25-22-19-20-29(6,28(22,4)5)26(25)31-32(33,21-15-11-10-12-16-21)24-18-14-13-17-23(24)30-7/h10-18,22,25-26H,19-20H2,1-9H3/t22-,25-,26-,29+,32-/m1/s1.
What are the key properties of [(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane?
[(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane has a molecular weight of 546.86 g/mol, XLogP of 7.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]sulfanyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy-(2-methoxyphenyl)-phenyl-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 11813596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).